sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H13Cl2N4NaO4S2 — CID 88738099

About sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88738099) has the molecular formula C18H13Cl2N4NaO4S2 and a molecular weight of 507.36 g/mol. Its IUPAC name is sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88738099
• Molecular Formula: C18H13Cl2N4NaO4S2
• Molecular Weight: 507.36 g/mol
• Exact Mass: 505.97
• IUPAC Name: sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: Nc1nc(/C(=C/c2c(Cl)cccc2Cl)C(=O)NC2C(=O)N3C(C(=O)[O-])CSC23)cs1.[Na+]
• InChI: InChI=1S/C18H14Cl2N4O4S2.Na/c19-9-2-1-3-10(20)7(9)4-8(11-5-30-18(21)22-11)14(25)23-13-15(26)24-12(17(27)28)6-29-16(13)24;/h1-5,12-13,16H,6H2,(H2,21,22)(H,23,25)(H,27,28);/q;+1/p-1/b8-4-
• InChIKey: YQKLYWACKOCVMO-ZYFYRQFPSA-M
• XLogP: -1.90
• TPSA: 128.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.36
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88738099) is sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Nc1nc(/C(=C/c2c(Cl)cccc2Cl)C(=O)NC2C(=O)N3C(C(=O)[O-])CSC23)cs1.[Na+].

What is the InChIKey of sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is YQKLYWACKOCVMO-ZYFYRQFPSA-M. The full InChI is InChI=1S/C18H14Cl2N4O4S2.Na/c19-9-2-1-3-10(20)7(9)4-8(11-5-30-18(21)22-11)14(25)23-13-15(26)24-12(17(27)28)6-29-16(13)24;/h1-5,12-13,16H,6H2,(H2,21,22)(H,23,25)(H,27,28);/q;+1/p-1/b8-4-;.

What are the key properties of sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 507.36 g/mol, XLogP of -1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88738099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).