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

C17H19N3O8S3 — CID 90869702

IUPAC(4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(c2cn3c(S(C)(=O)=O)nc(S(C)(=O)=O)c3s2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C17H19N3O8S3/c1-7-10(12(16(23)24)20-11(7)8(4-5-21)14(20)22)9-6-19-15(29-9)13(30(2,25)26)18-17(19)31(3,27)28/h6-8,11,21H,4-5H2,1-3H3,(H,23,24)/t7-,8-,11+/m0/s1
InChIKeyYUNARARFIIVBRK-DKCNOQQISA-N
MW489.55 g/mol
LogP-0.14
Rot. Bonds6

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

(4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 90869702) has the molecular formula C17H19N3O8S3 and a molecular weight of 489.55 g/mol. Its IUPAC name is (4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID90869702
Molecular FormulaC17H19N3O8S3
Molecular Weight489.55 g/mol
Exact Mass489.03
IUPAC Name(4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(c2cn3c(S(C)(=O)=O)nc(S(C)(=O)=O)c3s2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C17H19N3O8S3/c1-7-10(12(16(23)24)20-11(7)8(4-5-21)14(20)22)9-6-19-15(29-9)13(30(2,25)26)18-17(19)31(3,27)28/h6-8,11,21H,4-5H2,1-3H3,(H,23,24)/t7-,8-,11+/m0/s1
InChIKeyYUNARARFIIVBRK-DKCNOQQISA-N
XLogP-0.14
TPSA163.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-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-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 90869702) is (4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-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-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H]1C(c2cn3c(S(C)(=O)=O)nc(S(C)(=O)=O)c3s2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12.
What is the InChIKey of (4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YUNARARFIIVBRK-DKCNOQQISA-N. The full InChI is InChI=1S/C17H19N3O8S3/c1-7-10(12(16(23)24)20-11(7)8(4-5-21)14(20)22)9-6-19-15(29-9)13(30(2,25)26)18-17(19)31(3,27)28/h6-8,11,21H,4-5H2,1-3H3,(H,23,24)/t7-,8-,11+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 489.55 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[5,7-bis(methylsulfonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 90869702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).