7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C32H40ClN7O10S2 — CID 118402852

About 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 118402852) has the molecular formula C32H40ClN7O10S2 and a molecular weight of 782.30 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 118402852
• Molecular Formula: C32H40ClN7O10S2
• Molecular Weight: 782.30 g/mol
• Exact Mass: 781.20
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCCCN(CCCNC(=O)c1ccc(O)c(O)c1)CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1
• InChI: InChI=1S/C32H40ClN7O10S2/c1-3-4-5-6-11-39(12-7-10-35-26(43)17-8-9-19(41)20(42)13-17)14-18-15-51-29-23(28(45)40(29)24(18)31(48)49)36-27(44)22(38-50-16(2)30(46)47)21-25(33)52-32(34)37-21/h8-9,13,16,23,29,41-42H,3-7,10-12,14-15H2,1-2H3,(H2,34,37)(H,35,43)(H,36,44)(H,46,47)(H,48,49)/b38-22-/t16-,23?,29?/m0/s1
• InChIKey: SZIHZYUUGFJGTD-BPEFPPELSA-N
• XLogP: 2.42
• TPSA: 257.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.30
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 118402852) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCCN(CCCNC(=O)c1ccc(O)c(O)c1)CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SZIHZYUUGFJGTD-BPEFPPELSA-N. The full InChI is InChI=1S/C32H40ClN7O10S2/c1-3-4-5-6-11-39(12-7-10-35-26(43)17-8-9-19(41)20(42)13-17)14-18-15-51-29-23(28(45)40(29)24(18)31(48)49)36-27(44)22(38-50-16(2)30(46)47)21-25(33)52-32(34)37-21/h8-9,13,16,23,29,41-42H,3-7,10-12,14-15H2,1-2H3,(H2,34,37)(H,35,43)(H,36,44)(H,46,47)(H,48,49)/b38-22-/t16-,23?,29?/m0/s1.

What are the key properties of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 782.30 g/mol, XLogP of 2.42, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-[(3,4-dihydroxybenzoyl)amino]propyl-hexylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 118402852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).