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

C27H29N3O9S2 — CID 70176575

IUPAC(4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1cc(C)cc(OC(=O)OCC[C@@]2(C)C(c3cn4cnc(S(C)(=O)=O)c4s3)=C(C(=O)O)N3C(=O)[C@H](C(C)O)[C@@H]32)c1
InChIInChI=1S/C27H29N3O9S2/c1-13-8-14(2)10-16(9-13)39-26(35)38-7-6-27(4)19(17-11-29-12-28-22(24(29)40-17)41(5,36)37)20(25(33)34)30-21(27)18(15(3)31)23(30)32/h8-12,15,18,21,31H,6-7H2,1-5H3,(H,33,34)/t15?,18-,21-,27+/m1/s1
InChIKeyXYJPTSGUUYPEHK-JCKUGBSASA-N
MW603.68 g/mol
LogP3.05
Rot. Bonds8

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

(4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70176575) has the molecular formula C27H29N3O9S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is (4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70176575
Molecular FormulaC27H29N3O9S2
Molecular Weight603.68 g/mol
Exact Mass603.13
IUPAC Name(4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1cc(C)cc(OC(=O)OCC[C@@]2(C)C(c3cn4cnc(S(C)(=O)=O)c4s3)=C(C(=O)O)N3C(=O)[C@H](C(C)O)[C@@H]32)c1
InChIInChI=1S/C27H29N3O9S2/c1-13-8-14(2)10-16(9-13)39-26(35)38-7-6-27(4)19(17-11-29-12-28-22(24(29)40-17)41(5,36)37)20(25(33)34)30-21(27)18(15(3)31)23(30)32/h8-12,15,18,21,31H,6-7H2,1-5H3,(H,33,34)/t15?,18-,21-,27+/m1/s1
InChIKeyXYJPTSGUUYPEHK-JCKUGBSASA-N
XLogP3.05
TPSA164.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70176575) is (4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1cc(C)cc(OC(=O)OCC[C@@]2(C)C(c3cn4cnc(S(C)(=O)=O)c4s3)=C(C(=O)O)N3C(=O)[C@H](C(C)O)[C@@H]32)c1.
What is the InChIKey of (4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XYJPTSGUUYPEHK-JCKUGBSASA-N. The full InChI is InChI=1S/C27H29N3O9S2/c1-13-8-14(2)10-16(9-13)39-26(35)38-7-6-27(4)19(17-11-29-12-28-22(24(29)40-17)41(5,36)37)20(25(33)34)30-21(27)18(15(3)31)23(30)32/h8-12,15,18,21,31H,6-7H2,1-5H3,(H,33,34)/t15?,18-,21-,27+/m1/s1.
What are the key properties of (4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 603.68 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-[2-(3,5-dimethylphenoxy)carbonyloxyethyl]-6-(1-hydroxyethyl)-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70176575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).