(3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H19N3O3S2 — CID 122074031

IUPAC(3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCSc1nc2ccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc2s1
InChIInChI=1S/C17H19N3O3S2/c1-24-16-19-12-5-4-11(7-13(12)25-16)18-15(23)20-8-10-3-2-6-17(10,9-20)14(21)22/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,23)(H,21,22)/t10-,17+/m0/s1
InChIKeyOFGPPIMWPZKXED-DYZYQPBXSA-N
MW377.49 g/mol
LogP3.74
Rot. Bonds3

About (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122074031) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122074031
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name(3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCSc1nc2ccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc2s1
InChIInChI=1S/C17H19N3O3S2/c1-24-16-19-12-5-4-11(7-13(12)25-16)18-15(23)20-8-10-3-2-6-17(10,9-20)14(21)22/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,23)(H,21,22)/t10-,17+/m0/s1
InChIKeyOFGPPIMWPZKXED-DYZYQPBXSA-N
XLogP3.74
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122074031) is (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CSc1nc2ccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc2s1.
What is the InChIKey of (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is OFGPPIMWPZKXED-DYZYQPBXSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-24-16-19-12-5-4-11(7-13(12)25-16)18-15(23)20-8-10-3-2-6-17(10,9-20)14(21)22/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,23)(H,21,22)/t10-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122074031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).