(4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H24N3O4S2+ — CID 15894416

IUPAC(4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc4c(s3)C[N+](C)(C)CC4)[C@H](C)[C@H]12
InChIInChI=1S/C18H23N3O4S2/c1-8-13-12(9(2)22)16(23)20(13)14(17(24)25)15(8)27-18-19-10-5-6-21(3,4)7-11(10)26-18/h8-9,12-13,22H,5-7H2,1-4H3/p+1/t8-,9-,12-,13-/m1/s1
InChIKeyRSZYTSBKZLDDAZ-NRMKKVEVSA-O
MW410.54 g/mol
LogP1.52
Rot. Bonds4

About (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-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)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15894416) has the molecular formula C18H24N3O4S2+ and a molecular weight of 410.54 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID15894416
Molecular FormulaC18H24N3O4S2+
Molecular Weight410.54 g/mol
Exact Mass410.12
IUPAC Name(4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc4c(s3)C[N+](C)(C)CC4)[C@H](C)[C@H]12
InChIInChI=1S/C18H23N3O4S2/c1-8-13-12(9(2)22)16(23)20(13)14(17(24)25)15(8)27-18-19-10-5-6-21(3,4)7-11(10)26-18/h8-9,12-13,22H,5-7H2,1-4H3/p+1/t8-,9-,12-,13-/m1/s1
InChIKeyRSZYTSBKZLDDAZ-NRMKKVEVSA-O
XLogP1.52
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-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)-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-[[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
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)-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)-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
(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
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
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
6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
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(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328
(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)-3-[[3-[[2-(diaminomethylideneamino)acetyl]amino]-1,2,4-thiadiazol-5-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 42629005

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15894416) is (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc4c(s3)C[N+](C)(C)CC4)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RSZYTSBKZLDDAZ-NRMKKVEVSA-O. The full InChI is InChI=1S/C18H23N3O4S2/c1-8-13-12(9(2)22)16(23)20(13)14(17(24)25)15(8)27-18-19-10-5-6-21(3,4)7-11(10)26-18/h8-9,12-13,22H,5-7H2,1-4H3/p+1/t8-,9-,12-,13-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-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)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15894416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).