(6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17ClN6O5S5 — CID 88736648

About (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88736648) has the molecular formula C19H17ClN6O5S5 and a molecular weight of 605.17 g/mol. Its IUPAC name is (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88736648
• Molecular Formula: C19H17ClN6O5S5
• Molecular Weight: 605.17 g/mol
• Exact Mass: 603.96
• IUPAC Name: (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCSc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=C/Cl)c4csc(NC=O)n4)[C@H]3SC2)s1
• InChI: InChI=1S/C19H17ClN6O5S5/c1-2-32-18-24-25-19(36-18)35-5-8-4-33-15-11(14(29)26(15)12(8)16(30)31)23-13(28)9(3-20)10-6-34-17(22-10)21-7-27/h3,6-7,11,15H,2,4-5H2,1H3,(H,23,28)(H,30,31)(H,21,22,27)/b9-3+/t11?,15-/m1/s1
• InChIKey: IVBXMNXWGIVZOT-VHRIJIFSSA-N
• XLogP: 2.79
• TPSA: 154.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.17
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88736648) is (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCSc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=C/Cl)c4csc(NC=O)n4)[C@H]3SC2)s1.

What is the InChIKey of (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IVBXMNXWGIVZOT-VHRIJIFSSA-N. The full InChI is InChI=1S/C19H17ClN6O5S5/c1-2-32-18-24-25-19(36-18)35-5-8-4-33-15-11(14(29)26(15)12(8)16(30)31)23-13(28)9(3-20)10-6-34-17(22-10)21-7-27/h3,6-7,11,15H,2,4-5H2,1H3,(H,23,28)(H,30,31)(H,21,22,27)/b9-3+/t11?,15-/m1/s1.

What are the key properties of (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 605.17 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(E)-3-chloro-2-(2-formamido-1,3-thiazol-4-yl)prop-2-enoyl]amino]-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88736648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).