(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20ClN7O6S4 — CID 54282597

About (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54282597) has the molecular formula C20H20ClN7O6S4 and a molecular weight of 618.14 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54282597
• Molecular Formula: C20H20ClN7O6S4
• Molecular Weight: 618.14 g/mol
• Exact Mass: 617.00
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCS(=O)C(N)c1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nc(N)sc3Cl)[C@@H]2SC1
• InChI: InChI=1S/C20H20ClN7O6S4/c1-2-38(34)15(22)7-5-24-4-3-8(7)36-9-6-35-18-12(17(30)28(18)13(9)19(31)32)25-16(29)11(27-33)10-14(21)37-20(23)26-10/h3-5,11-12,15,18H,2,6,22H2,1H3,(H2,23,26)(H,25,29)(H,31,32)/t11?,12-,15?,18+,38?/m1/s1
• InChIKey: RRVICQVLGLNUEO-ORWFIUQHSA-N
• XLogP: 1.80
• TPSA: 211.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.14
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54282597) is (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCS(=O)C(N)c1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nc(N)sc3Cl)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RRVICQVLGLNUEO-ORWFIUQHSA-N. The full InChI is InChI=1S/C20H20ClN7O6S4/c1-2-38(34)15(22)7-5-24-4-3-8(7)36-9-6-35-18-12(17(30)28(18)13(9)19(31)32)25-16(29)11(27-33)10-14(21)37-20(23)26-10/h3-5,11-12,15,18H,2,6,22H2,1H3,(H2,23,26)(H,25,29)(H,31,32)/t11?,12-,15?,18+,38?/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 618.14 g/mol, XLogP of 1.80, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54282597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).