(6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15Cl2N5O6S2 — CID 90892050

IUPAC(6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(C=NOC(NC(=O)CCl)c1cscn1)NC1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12
InChIInChI=1S/C16H15Cl2N5O6S2/c17-1-7-4-31-15-11(14(26)23(15)12(7)16(27)28)21-10(25)3-20-29-13(22-9(24)2-18)8-5-30-6-19-8/h3,5-6,11,13,15H,1-2,4H2,(H,21,25)(H,22,24)(H,27,28)/t11?,13?,15-/m0/s1
InChIKeySBPVZSXQJJTEQO-HGMXIMQMSA-N
MW508.37 g/mol
LogP0.48
Rot. Bonds9

About (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90892050) has the molecular formula C16H15Cl2N5O6S2 and a molecular weight of 508.37 g/mol. Its IUPAC name is (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90892050
Molecular FormulaC16H15Cl2N5O6S2
Molecular Weight508.37 g/mol
Exact Mass506.98
IUPAC Name(6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(C=NOC(NC(=O)CCl)c1cscn1)NC1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12
InChIInChI=1S/C16H15Cl2N5O6S2/c17-1-7-4-31-15-11(14(26)23(15)12(7)16(27)28)21-10(25)3-20-29-13(22-9(24)2-18)8-5-30-6-19-8/h3,5-6,11,13,15H,1-2,4H2,(H,21,25)(H,22,24)(H,27,28)/t11?,13?,15-/m0/s1
InChIKeySBPVZSXQJJTEQO-HGMXIMQMSA-N
XLogP0.48
TPSA150.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 87970031
7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69011205
(6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139651766
(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54550323
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(4-chlorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10528261
(6R)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398864
(6S)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398865
3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13288065
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
(6R)-7-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713958

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90892050) is (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(C=NOC(NC(=O)CCl)c1cscn1)NC1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12.
What is the InChIKey of (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SBPVZSXQJJTEQO-HGMXIMQMSA-N. The full InChI is InChI=1S/C16H15Cl2N5O6S2/c17-1-7-4-31-15-11(14(26)23(15)12(7)16(27)28)21-10(25)3-20-29-13(22-9(24)2-18)8-5-30-6-19-8/h3,5-6,11,13,15H,1-2,4H2,(H,21,25)(H,22,24)(H,27,28)/t11?,13?,15-/m0/s1.
What are the key properties of (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 508.37 g/mol, XLogP of 0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90892050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).