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

C22H26N4O7S — CID 70177513

IUPAC(4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCc1ncn2cc(C3=C(C(=O)O)N4C(=O)[C@H](C(C)O)[C@@H]4[C@@]3(C)CCOC(C)=O)sc12
InChIInChI=1S/C22H26N4O7S/c1-10(27)15-18-22(4,5-6-33-12(3)29)16(17(21(31)32)26(18)19(15)30)14-8-25-9-24-13(20(25)34-14)7-23-11(2)28/h8-10,15,18,27H,5-7H2,1-4H3,(H,23,28)(H,31,32)/t10?,15-,18-,22+/m1/s1
InChIKeyLJHLSPDLBQMZNN-MLOSADDESA-N
MW490.54 g/mol
LogP1.01
Rot. Bonds8

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

(4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70177513) has the molecular formula C22H26N4O7S and a molecular weight of 490.54 g/mol. Its IUPAC name is (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70177513
Molecular FormulaC22H26N4O7S
Molecular Weight490.54 g/mol
Exact Mass490.15
IUPAC Name(4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCc1ncn2cc(C3=C(C(=O)O)N4C(=O)[C@H](C(C)O)[C@@H]4[C@@]3(C)CCOC(C)=O)sc12
InChIInChI=1S/C22H26N4O7S/c1-10(27)15-18-22(4,5-6-33-12(3)29)16(17(21(31)32)26(18)19(15)30)14-8-25-9-24-13(20(25)34-14)7-23-11(2)28/h8-10,15,18,27H,5-7H2,1-4H3,(H,23,28)(H,31,32)/t10?,15-,18-,22+/m1/s1
InChIKeyLJHLSPDLBQMZNN-MLOSADDESA-N
XLogP1.01
TPSA150.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-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)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70177513) is (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)NCc1ncn2cc(C3=C(C(=O)O)N4C(=O)[C@H](C(C)O)[C@@H]4[C@@]3(C)CCOC(C)=O)sc12.
What is the InChIKey of (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LJHLSPDLBQMZNN-MLOSADDESA-N. The full InChI is InChI=1S/C22H26N4O7S/c1-10(27)15-18-22(4,5-6-33-12(3)29)16(17(21(31)32)26(18)19(15)30)14-8-25-9-24-13(20(25)34-14)7-23-11(2)28/h8-10,15,18,27H,5-7H2,1-4H3,(H,23,28)(H,31,32)/t10?,15-,18-,22+/m1/s1.
What are the key properties of (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 490.54 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[7-(acetamidomethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-4-(2-acetyloxyethyl)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70177513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).