(5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H13N2O4S2- — CID 175683528

IUPAC(5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccccc4s3)C[C@H]12
InChIInChI=1S/C16H14N2O4S2/c1-7(19)12-9-6-11(13(15(21)22)18(9)14(12)20)24-16-17-8-4-2-3-5-10(8)23-16/h2-5,7,9,12,19H,6H2,1H3,(H,21,22)/p-1/t7-,9-,12-/m1/s1
InChIKeyNFJARMFECSLEKV-JWKOBGCHSA-M
MW361.42 g/mol
LogP0.96
Rot. Bonds4

About (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 175683528) has the molecular formula C16H13N2O4S2- and a molecular weight of 361.42 g/mol. Its IUPAC name is (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID175683528
Molecular FormulaC16H13N2O4S2-
Molecular Weight361.42 g/mol
Exact Mass361.03
IUPAC Name(5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccccc4s3)C[C@H]12
InChIInChI=1S/C16H14N2O4S2/c1-7(19)12-9-6-11(13(15(21)22)18(9)14(12)20)24-16-17-8-4-2-3-5-10(8)23-16/h2-5,7,9,12,19H,6H2,1H3,(H,21,22)/p-1/t7-,9-,12-/m1/s1
InChIKeyNFJARMFECSLEKV-JWKOBGCHSA-M
XLogP0.96
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 25000003
sodium (4R,5S,6S)-3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 142660185
6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56638597
(5R,6S)-3-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22825676
(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54316396
6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88663044
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
CID 159449723
(5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22828155
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(2-methylpropanoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23698593
sodium (5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23684395
(6R,7R)-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67687173

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 175683528) is (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccccc4s3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NFJARMFECSLEKV-JWKOBGCHSA-M. The full InChI is InChI=1S/C16H14N2O4S2/c1-7(19)12-9-6-11(13(15(21)22)18(9)14(12)20)24-16-17-8-4-2-3-5-10(8)23-16/h2-5,7,9,12,19H,6H2,1H3,(H,21,22)/p-1/t7-,9-,12-/m1/s1.
What are the key properties of (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 175683528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).