(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H24ClN7O5S4 — CID 10555984

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10555984) has the molecular formula C22H24ClN7O5S4 and a molecular weight of 630.20 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10555984
• Molecular Formula: C22H24ClN7O5S4
• Molecular Weight: 630.20 g/mol
• Exact Mass: 629.04
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN(C)CCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C22H24ClN7O5S4/c1-29(2)5-6-36-8-10-7-25-4-3-11(10)38-12-9-37-20-15(19(32)30(20)16(12)21(33)34)26-18(31)14(28-35)13-17(23)39-22(24)27-13/h3-4,7,15,20,35H,5-6,8-9H2,1-2H3,(H2,24,27)(H,26,31)(H,33,34)/b28-14-/t15-,20-/m1/s1
• InChIKey: OMLOJPBZRYUJAG-XBARRRKZSA-N
• XLogP: 2.24
• TPSA: 174.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.20
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10555984) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN(C)CCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1.

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

The InChIKey is OMLOJPBZRYUJAG-XBARRRKZSA-N. The full InChI is InChI=1S/C22H24ClN7O5S4/c1-29(2)5-6-36-8-10-7-25-4-3-11(10)38-12-9-37-20-15(19(32)30(20)16(12)21(33)34)26-18(31)14(28-35)13-17(23)39-22(24)27-13/h3-4,7,15,20,35H,5-6,8-9H2,1-2H3,(H2,24,27)(H,26,31)(H,33,34)/b28-14-/t15-,20-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 630.20 g/mol, XLogP of 2.24, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(dimethylamino)ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10555984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).