(2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid

C20H21ClN4O4S — CID 70080240

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C(=O)N(c2nc3c(Cl)cccc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)O)[C@H]12
InChIInChI=1S/C20H21ClN4O4S/c1-10-16-12(7-9-24(16)18(27)13-5-3-8-23(13)20(28)29)25(17(10)26)19-22-15-11(21)4-2-6-14(15)30-19/h2,4,6,10,12-13,16H,3,5,7-9H2,1H3,(H,28,29)/t10-,12-,13-,16+/m0/s1
InChIKeyFBQOYRMJKMHCAO-RKOGSIPDSA-N
MW448.93 g/mol
LogP3.04
Rot. Bonds2

About (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 70080240) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID70080240
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C(=O)N(c2nc3c(Cl)cccc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)O)[C@H]12
InChIInChI=1S/C20H21ClN4O4S/c1-10-16-12(7-9-24(16)18(27)13-5-3-8-23(13)20(28)29)25(17(10)26)19-22-15-11(21)4-2-6-14(15)30-19/h2,4,6,10,12-13,16H,3,5,7-9H2,1H3,(H,28,29)/t10-,12-,13-,16+/m0/s1
InChIKeyFBQOYRMJKMHCAO-RKOGSIPDSA-N
XLogP3.04
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 70080240) is (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid is C[C@@H]1C(=O)N(c2nc3c(Cl)cccc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)O)[C@H]12.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is FBQOYRMJKMHCAO-RKOGSIPDSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-10-16-12(7-9-24(16)18(27)13-5-3-8-23(13)20(28)29)25(17(10)26)19-22-15-11(21)4-2-6-14(15)30-19/h2,4,6,10,12-13,16H,3,5,7-9H2,1H3,(H,28,29)/t10-,12-,13-,16+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 448.93 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70080240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).