(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid

C14H11N3O4S — CID 125168231

IUPAC(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)O)C2)c1cccnc1
InChIInChI=1S/C14H11N3O4S/c18-10-5-8(13(20)21)4-9-11(10)22-14(16-9)17-12(19)7-2-1-3-15-6-7/h1-3,6,8H,4-5H2,(H,20,21)(H,16,17,19)/t8-/m1/s1
InChIKeyPFRWFLNFDDOUMR-MRVPVSSYSA-N
MW317.33 g/mol
LogP1.62
Rot. Bonds3

About (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid

(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid (PubChem CID 125168231) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
PubChem CID125168231
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)O)C2)c1cccnc1
InChIInChI=1S/C14H11N3O4S/c18-10-5-8(13(20)21)4-9-11(10)22-14(16-9)17-12(19)7-2-1-3-15-6-7/h1-3,6,8H,4-5H2,(H,20,21)(H,16,17,19)/t8-/m1/s1
InChIKeyPFRWFLNFDDOUMR-MRVPVSSYSA-N
XLogP1.62
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560
N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45220222
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide
CID 72719984
(5R)-7-oxo-2-(3-phenoxypropanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125176155
2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 118760152
N-(4-chloro-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 71416793
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 693380
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyridine-3-carboxamide;hydrochloride
CID 110756954
2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45192405
N-[(5R)-7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 714175
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyridine-3-carboxamide
CID 170421226

Frequently Asked Questions

What is the IUPAC name of (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid (CID 125168231) is (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid is O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)O)C2)c1cccnc1.
What is the InChIKey of (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is PFRWFLNFDDOUMR-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c18-10-5-8(13(20)21)4-9-11(10)22-14(16-9)17-12(19)7-2-1-3-15-6-7/h1-3,6,8H,4-5H2,(H,20,21)(H,16,17,19)/t8-/m1/s1.
What are the key properties of (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 317.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 125168231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).