(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C24H21N3O2S2 — CID 42117230

About (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 42117230) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 42117230
• Molecular Formula: C24H21N3O2S2
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.11
• IUPAC Name: (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)[C@@H]1CCCN1C(=O)c1cccs1
• InChI: InChI=1S/C24H21N3O2S2/c28-23(19-6-3-13-27(19)24(29)21-8-4-14-30-21)25-17-11-9-16(10-12-17)15-22-26-18-5-1-2-7-20(18)31-22/h1-2,4-5,7-12,14,19H,3,6,13,15H2,(H,25,28)/t19-/m0/s1
• InChIKey: VDMIXSRPFWISQN-IBGZPJMESA-N
• XLogP: 5.19
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 42117230) is (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)[C@@H]1CCCN1C(=O)c1cccs1.

What is the InChIKey of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is VDMIXSRPFWISQN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21N3O2S2/c28-23(19-6-3-13-27(19)24(29)21-8-4-14-30-21)25-17-11-9-16(10-12-17)15-22-26-18-5-1-2-7-20(18)31-22/h1-2,4-5,7-12,14,19H,3,6,13,15H2,(H,25,28)/t19-/m0/s1.

What are the key properties of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42117230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).