(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H29ClN5O10S3+ — CID 172934628

About (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172934628) has the molecular formula C31H29ClN5O10S3+ and a molecular weight of 763.25 g/mol. Its IUPAC name is (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172934628
• Molecular Formula: C31H29ClN5O10S3+
• Molecular Weight: 763.25 g/mol
• Exact Mass: 762.08
• IUPAC Name: (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1Sc1cc[n+](CC(=O)c2ccc(O)c(O)c2Cl)cc1
• InChI: InChI=1S/C31H28ClN5O10S3/c1-13-25(50-14-6-8-36(9-7-14)11-20(40)15-4-5-18(38)24(41)21(15)32)23(28(43)44)37-26(42)16(27(37)49-13)10-19(39)22(17-12-48-30(33)34-17)35-47-31(2,3)29(45)46/h4-9,12-13,16,27H,10-11H2,1-3H3,(H5-,33,34,35,38,39,40,41,43,44,45,46)/p+1/t13-,16+,27+/m0/s1
• InChIKey: FRNFSFRHLUWMKQ-ZPUDIAPOSA-O
• XLogP: 3.51
• TPSA: 233.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.25
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172934628) is (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1Sc1cc[n+](CC(=O)c2ccc(O)c(O)c2Cl)cc1.

What is the InChIKey of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FRNFSFRHLUWMKQ-ZPUDIAPOSA-O. The full InChI is InChI=1S/C31H28ClN5O10S3/c1-13-25(50-14-6-8-36(9-7-14)11-20(40)15-4-5-18(38)24(41)21(15)32)23(28(43)44)37-26(42)16(27(37)49-13)10-19(39)22(17-12-48-30(33)34-17)35-47-31(2,3)29(45)46/h4-9,12-13,16,27H,10-11H2,1-3H3,(H5-,33,34,35,38,39,40,41,43,44,45,46)/p+1/t13-,16+,27+/m0/s1.

What are the key properties of (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 763.25 g/mol, XLogP of 3.51, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[1-[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanyl-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172934628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).