N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H21N5O3S2 — CID 17114137

About N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17114137) has the molecular formula C25H21N5O3S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17114137
• Molecular Formula: C25H21N5O3S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.11
• IUPAC Name: N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21N5O3S2/c31-23(17-10-11-21(22(14-17)30(32)33)29-12-3-4-13-29)27-24(34)28-25-26-20(15-35-25)19-9-5-7-16-6-1-2-8-18(16)19/h1-2,5-11,14-15H,3-4,12-13H2,(H2,26,27,28,31,34)
• InChIKey: DHPGGWLCXCITRB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 100.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17114137) is N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is DHPGGWLCXCITRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S2/c31-23(17-10-11-21(22(14-17)30(32)33)29-12-3-4-13-29)27-24(34)28-25-26-20(15-35-25)19-9-5-7-16-6-1-2-8-18(16)19/h1-2,5-11,14-15H,3-4,12-13H2,(H2,26,27,28,31,34).

What are the key properties of N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 503.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17114137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).