6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H23N3O5S2 — CID 10274792

IUPAC6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(C4=CCN(C)C4CO)cs3)C(C)C12
InChIInChI=1S/C19H23N3O5S2/c1-8-14-13(9(2)24)17(25)22(14)15(18(26)27)16(8)29-19-20-11(7-28-19)10-4-5-21(3)12(10)6-23/h4,7-9,12-14,23-24H,5-6H2,1-3H3,(H,26,27)
InChIKeyJWPMUJCIIYENNV-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.08
Rot. Bonds6

About 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10274792) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10274792
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Name6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(C4=CCN(C)C4CO)cs3)C(C)C12
InChIInChI=1S/C19H23N3O5S2/c1-8-14-13(9(2)24)17(25)22(14)15(18(26)27)16(8)29-19-20-11(7-28-19)10-4-5-21(3)12(10)6-23/h4,7-9,12-14,23-24H,5-6H2,1-3H3,(H,26,27)
InChIKeyJWPMUJCIIYENNV-UHFFFAOYSA-N
XLogP1.08
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-(1-methyl-2,5-dihydropyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11080042
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86592514
6-(1-hydroxyethyl)-3-[[4-(4-iminocyclohexen-1-yl)-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20671766
(4R,5S,6S)-3-[[4-[(2S)-1-ethanimidoyl-2-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(2S)-2-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160858061
6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74996300
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58781964
(4R,5S,6S)-3-[[4-[(2R)-1,2-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 69421483
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[4-[(3S)-pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11143737
(4R,5S,6S)-3-[[4-[1-(2-amino-2-oxoethyl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11059873
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(4-methylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54761236
(4R,5S,6S)-3-[[4-[(3-carboxyphenyl)carbamoyl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54760686
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[(5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90180933

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10274792) is 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(C4=CCN(C)C4CO)cs3)C(C)C12.
What is the InChIKey of 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JWPMUJCIIYENNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-8-14-13(9(2)24)17(25)22(14)15(18(26)27)16(8)29-19-20-11(7-28-19)10-4-5-21(3)12(10)6-23/h4,7-9,12-14,23-24H,5-6H2,1-3H3,(H,26,27).
What are the key properties of 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10274792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).