(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C29H26N4O8S2 — CID 154428779

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2ncn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@@H]5[C@@]4(C)Cc4ccc([N+](=O)[O-])cc4)sc23)cc1
InChIInChI=1S/C29H26N4O8S2/c1-15-4-10-19(11-5-15)43(40,41)25-27-31(14-30-25)13-20(42-27)22-23(28(36)37)32-24(21(16(2)34)26(32)35)29(22,3)12-17-6-8-18(9-7-17)33(38)39/h4-11,13-14,16,21,24,34H,12H2,1-3H3,(H,36,37)/t16-,21-,24-,29+/m1/s1
InChIKeyNQYCYLFCPMVTBR-NNLQVPGASA-N
MW622.68 g/mol
LogP3.71
Rot. Bonds8

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154428779) has the molecular formula C29H26N4O8S2 and a molecular weight of 622.68 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID154428779
Molecular FormulaC29H26N4O8S2
Molecular Weight622.68 g/mol
Exact Mass622.12
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)c2ncn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@@H]5[C@@]4(C)Cc4ccc([N+](=O)[O-])cc4)sc23)cc1
InChIInChI=1S/C29H26N4O8S2/c1-15-4-10-19(11-5-15)43(40,41)25-27-31(14-30-25)13-20(42-27)22-23(28(36)37)32-24(21(16(2)34)26(32)35)29(22,3)12-17-6-8-18(9-7-17)33(38)39/h4-11,13-14,16,21,24,34H,12H2,1-3H3,(H,36,37)/t16-,21-,24-,29+/m1/s1
InChIKeyNQYCYLFCPMVTBR-NNLQVPGASA-N
XLogP3.71
TPSA172.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154428779) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1ccc(S(=O)(=O)c2ncn3cc(C4=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@@H]5[C@@]4(C)Cc4ccc([N+](=O)[O-])cc4)sc23)cc1.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NQYCYLFCPMVTBR-NNLQVPGASA-N. The full InChI is InChI=1S/C29H26N4O8S2/c1-15-4-10-19(11-5-15)43(40,41)25-27-31(14-30-25)13-20(42-27)22-23(28(36)37)32-24(21(16(2)34)26(32)35)29(22,3)12-17-6-8-18(9-7-17)33(38)39/h4-11,13-14,16,21,24,34H,12H2,1-3H3,(H,36,37)/t16-,21-,24-,29+/m1/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 622.68 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-(4-methylphenyl)sulfonylimidazo[5,1-b][1,3]thiazol-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154428779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).