(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H25N6O7S4+ — CID 172930646

About (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172930646) has the molecular formula C24H25N6O7S4+ and a molecular weight of 637.77 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172930646
• Molecular Formula: C24H25N6O7S4+
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.07
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CSc1scc[n+]1C/C=C/C1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC3(C(=O)O)CCC3)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C24H24N6O7S4/c1-38-23-29(8-9-39-23)7-2-4-12-10-40-19-15(18(32)30(19)16(12)20(33)34)27-17(31)14(13-11-41-22(25)26-13)28-37-24(21(35)36)5-3-6-24/h2,4,8-9,11,15,19H,3,5-7,10H2,1H3,(H4-,25,26,27,31,33,34,35,36)/p+1/b4-2+,28-14-/t15?,19-/m1/s1
• InChIKey: RCFBLWQYGBGABT-XMIOTHARSA-O
• XLogP: 1.52
• TPSA: 188.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172930646) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSc1scc[n+]1C/C=C/C1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC3(C(=O)O)CCC3)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RCFBLWQYGBGABT-XMIOTHARSA-O. The full InChI is InChI=1S/C24H24N6O7S4/c1-38-23-29(8-9-39-23)7-2-4-12-10-40-19-15(18(32)30(19)16(12)20(33)34)27-17(31)14(13-11-41-22(25)26-13)28-37-24(21(35)36)5-3-6-24/h2,4,8-9,11,15,19H,3,5-7,10H2,1H3,(H4-,25,26,27,31,33,34,35,36)/p+1/b4-2+,28-14-/t15?,19-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 637.77 g/mol, XLogP of 1.52, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[(E)-3-(2-methylsulfanyl-1,3-thiazol-3-ium-3-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172930646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).