(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C22H21ClN8O6S4 — CID 88783120

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88783120) has the molecular formula C22H21ClN8O6S4 and a molecular weight of 657.18 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88783120
• Molecular Formula: C22H21ClN8O6S4
• Molecular Weight: 657.18 g/mol
• Exact Mass: 656.02
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Cn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(Sc3c(Cl)cccc3C(=O)O)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C22H21ClN8O6S4/c1-30-21(27-28-29-30)40-8-22(19(36)37)6-31-16(33)12(17(31)39-7-22)26-15(32)14(11-5-38-20(24)25-11)41-13-9(18(34)35)3-2-4-10(13)23/h2-5,12,14,17H,6-8H2,1H3,(H2,24,25)(H,26,32)(H,34,35)(H,36,37)/t12?,14?,17-,22?/m1/s1
• InChIKey: GWELFESRSMIBKT-GGEFCTPNSA-N
• XLogP: 1.70
• TPSA: 206.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.18
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88783120) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(Sc3c(Cl)cccc3C(=O)O)c3csc(N)n3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is GWELFESRSMIBKT-GGEFCTPNSA-N. The full InChI is InChI=1S/C22H21ClN8O6S4/c1-30-21(27-28-29-30)40-8-22(19(36)37)6-31-16(33)12(17(31)39-7-22)26-15(32)14(11-5-38-20(24)25-11)41-13-9(18(34)35)3-2-4-10(13)23/h2-5,12,14,17H,6-8H2,1H3,(H2,24,25)(H,26,32)(H,34,35)(H,36,37)/t12?,14?,17-,22?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 657.18 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxy-6-chlorophenyl)sulfanylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88783120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).