(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid

C13H14N4O3S — CID 87939442

IUPAC(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESNc1nc2ccc(NC(=O)[C@@H]3CCCN3C(=O)O)cc2s1
InChIInChI=1S/C13H14N4O3S/c14-12-16-8-4-3-7(6-10(8)21-12)15-11(18)9-2-1-5-17(9)13(19)20/h3-4,6,9H,1-2,5H2,(H2,14,16)(H,15,18)(H,19,20)/t9-/m0/s1
InChIKeyGZPAMLBPCCXCDH-VIFPVBQESA-N
MW306.35 g/mol
LogP1.96
Rot. Bonds2

About (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 87939442) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID87939442
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESNc1nc2ccc(NC(=O)[C@@H]3CCCN3C(=O)O)cc2s1
InChIInChI=1S/C13H14N4O3S/c14-12-16-8-4-3-7(6-10(8)21-12)15-11(18)9-2-1-5-17(9)13(19)20/h3-4,6,9H,1-2,5H2,(H2,14,16)(H,15,18)(H,19,20)/t9-/m0/s1
InChIKeyGZPAMLBPCCXCDH-VIFPVBQESA-N
XLogP1.96
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786603
2-[[7-[(1-carboxypyrrolidine-2-carbonyl)amino]-9-oxofluoren-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118691660
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
2-N-methyl-1-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1,2-dicarboxamide
CID 71921022
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527240
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 174166269
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 65349298
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235935
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235936
(2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 70941882
(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 87939442) is (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid is Nc1nc2ccc(NC(=O)[C@@H]3CCCN3C(=O)O)cc2s1.
What is the InChIKey of (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GZPAMLBPCCXCDH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N4O3S/c14-12-16-8-4-3-7(6-10(8)21-12)15-11(18)9-2-1-5-17(9)13(19)20/h3-4,6,9H,1-2,5H2,(H2,14,16)(H,15,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87939442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).