Cefotiam hexetil hydrochloride

C₂₇H₃₉Cl₂N₉O₇S₃CAS 95789-30-3768.75 g/mol

Open in Covalent MOL file

Acetal Alkene Amide Carbonate Ester Lactam Sulfide Tertiary amine

Properties

Molecular formula: C₂₇H₃₉Cl₂N₉O₇S₃
Molar mass: 768.75 g/mol
Exact mass: 767.1512 Da
logP: 3.15Crippen estimate
Polar surface area: 201.2 Å²
H-bond donors / acceptors: 3 / 15
Rotatable bonds: 13
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

95789-30-3

SMILES

CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2[C@H](N=C(O)Cc3csc(=N)[nH]3)C(=O)N12.Cl.Cl

InChIKey

FFSANQNELHESQJ-LWBICVDYSA-N

InChI

InChI=1S/C27H37N9O7S3.2ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);2*1H/t15?,20-,23-;;/m1../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, hydrochloride (1:2), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, dihydrochloride, [6R-(6α,7β)]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, dihydrochloride, (6R,7R)-
SCE 2174
Pansporin T

Work with Cefotiam hexetil hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cefotiam hydrochloride66309-69-173 % similar Cefotiam61622-34-270 % similar Cefmenoxime hydrochloride75738-58-846 % similar Cefpodoxime proxetil87239-81-446 % similar Cefmenoxime65085-01-044 % similar Ceforanide60925-61-339 % similar Ceftriaxone73384-59-537 % similar Cefuzonam82219-78-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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