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

C25H25N3O6S2 — CID 152684731

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1ncn2cc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@@H]4[C@@]3(C)COC(=O)c3ccccc3C)sc12
InChIInChI=1S/C25H25N3O6S2/c1-12-7-5-6-8-14(12)24(33)34-10-25(3)17(15-9-27-11-26-20(35-4)22(27)36-15)18(23(31)32)28-19(25)16(13(2)29)21(28)30/h5-9,11,13,16,19,29H,10H2,1-4H3,(H,31,32)/t13-,16-,19-,25+/m1/s1
InChIKeyZOHNGRLBDYJRNL-MESQGJHHSA-N
MW527.62 g/mol
LogP3.31
Rot. Bonds7

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 152684731) has the molecular formula C25H25N3O6S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[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)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID152684731
Molecular FormulaC25H25N3O6S2
Molecular Weight527.62 g/mol
Exact Mass527.12
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1ncn2cc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@@H]4[C@@]3(C)COC(=O)c3ccccc3C)sc12
InChIInChI=1S/C25H25N3O6S2/c1-12-7-5-6-8-14(12)24(33)34-10-25(3)17(15-9-27-11-26-20(35-4)22(27)36-15)18(23(31)32)28-19(25)16(13(2)29)21(28)30/h5-9,11,13,16,19,29H,10H2,1-4H3,(H,31,32)/t13-,16-,19-,25+/m1/s1
InChIKeyZOHNGRLBDYJRNL-MESQGJHHSA-N
XLogP3.31
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-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-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[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)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 152684731) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[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)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[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)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSc1ncn2cc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@@H]4[C@@]3(C)COC(=O)c3ccccc3C)sc12.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ZOHNGRLBDYJRNL-MESQGJHHSA-N. The full InChI is InChI=1S/C25H25N3O6S2/c1-12-7-5-6-8-14(12)24(33)34-10-25(3)17(15-9-27-11-26-20(35-4)22(27)36-15)18(23(31)32)28-19(25)16(13(2)29)21(28)30/h5-9,11,13,16,19,29H,10H2,1-4H3,(H,31,32)/t13-,16-,19-,25+/m1/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[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 527.62 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(2-methylbenzoyl)oxymethyl]-3-(7-methylsulfanylimidazo[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 152684731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).