(5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid

C18H14Cl3N4O4S2+ — CID 56606234

About (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid

(5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid (PubChem CID 56606234) has the molecular formula C18H14Cl3N4O4S2+ and a molecular weight of 520.83 g/mol. Its IUPAC name is (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid
• PubChem CID: 56606234
• Molecular Formula: C18H14Cl3N4O4S2+
• Molecular Weight: 520.83 g/mol
• Exact Mass: 518.95
• IUPAC Name: (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid
• SMILES: Nc1nc(C(=Cc2c(Cl)ccc(Cl)c2Cl)C(=O)NC2C(=O)[N+]3(C(=O)O)CCS[C@@H]23)cs1
• InChI: InChI=1S/C18H13Cl3N4O4S2/c19-9-1-2-10(20)12(21)7(9)5-8(11-6-31-17(22)23-11)14(26)24-13-15(27)25(18(28)29)3-4-30-16(13)25/h1-2,5-6,13,16H,3-4H2,(H3-,22,23,24,26,28,29)/p+1/t13?,16-,25?/m0/s1
• InChIKey: WLXJILKNGNCQDI-ZTKGMFRUSA-O
• XLogP: 3.82
• TPSA: 122.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.83
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid?

The IUPAC name of (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid (CID 56606234) is (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid.

What is the SMILES notation for (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid?

The canonical SMILES for (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid is Nc1nc(C(=Cc2c(Cl)ccc(Cl)c2Cl)C(=O)NC2C(=O)[N+]3(C(=O)O)CCS[C@@H]23)cs1.

What is the InChIKey of (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid?

The InChIKey is WLXJILKNGNCQDI-ZTKGMFRUSA-O. The full InChI is InChI=1S/C18H13Cl3N4O4S2/c19-9-1-2-10(20)12(21)7(9)5-8(11-6-31-17(22)23-11)14(26)24-13-15(27)25(18(28)29)3-4-30-16(13)25/h1-2,5-6,13,16H,3-4H2,(H3-,22,23,24,26,28,29)/p+1/t13?,16-,25?/m0/s1.

What are the key properties of (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid?

(5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid has a molecular weight of 520.83 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]amino]-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-1-carboxylic acid is sourced from PubChem (CID 56606234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).