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

C20H22ClN7O5S4 — CID 20720664

About (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-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-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 20720664) has the molecular formula C20H22ClN7O5S4 and a molecular weight of 604.16 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-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-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 20720664
• Molecular Formula: C20H22ClN7O5S4
• Molecular Weight: 604.16 g/mol
• Exact Mass: 603.03
• IUPAC Name: (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCCSCc1ccncc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NO)c3nc(N)sc3Cl)[C@@H]2SC1
• InChI: InChI=1S/C20H22ClN7O5S4/c21-15-11(26-20(23)37-15)12(27-33)16(29)25-13-17(30)28-14(19(31)32)10(7-35-18(13)28)36-9-5-24-3-1-8(9)6-34-4-2-22/h1,3,5,12-13,18,27,33H,2,4,6-7,22H2,(H2,23,26)(H,25,29)(H,31,32)/t12?,13-,18+/m1/s1
• InChIKey: KPSVVLZSWKYYTB-PKHKXUPPSA-N
• XLogP: 1.47
• TPSA: 196.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.16
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-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-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 20720664) is (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-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-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-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-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCCSCc1ccncc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NO)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-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KPSVVLZSWKYYTB-PKHKXUPPSA-N. The full InChI is InChI=1S/C20H22ClN7O5S4/c21-15-11(26-20(23)37-15)12(27-33)16(29)25-13-17(30)28-14(19(31)32)10(7-35-18(13)28)36-9-5-24-3-1-8(9)6-34-4-2-22/h1,3,5,12-13,18,27,33H,2,4,6-7,22H2,(H2,23,26)(H,25,29)(H,31,32)/t12?,13-,18+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-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-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 604.16 g/mol, XLogP of 1.47, 11 rotatable bonds, 6 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-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 20720664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).