N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide

C23H18N4O5S2 — CID 55613804

About N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 55613804) has the molecular formula C23H18N4O5S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide
• PubChem CID: 55613804
• Molecular Formula: C23H18N4O5S2
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.07
• IUPAC Name: N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide
• SMILES: Cc1csc(Sc2ccc(C(=O)NCc3cccc(NC(=O)c4ccco4)c3)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C23H18N4O5S2/c1-14-13-33-23(25-14)34-20-8-7-16(11-18(20)27(30)31)21(28)24-12-15-4-2-5-17(10-15)26-22(29)19-6-3-9-32-19/h2-11,13H,12H2,1H3,(H,24,28)(H,26,29)
• InChIKey: QZVPRLAEZPZJLK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 127.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 55613804) is N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide is Cc1csc(Sc2ccc(C(=O)NCc3cccc(NC(=O)c4ccco4)c3)cc2[N+](=O)[O-])n1.

What is the InChIKey of N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide?

The InChIKey is QZVPRLAEZPZJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S2/c1-14-13-33-23(25-14)34-20-8-7-16(11-18(20)27(30)31)21(28)24-12-15-4-2-5-17(10-15)26-22(29)19-6-3-9-32-19/h2-11,13H,12H2,1H3,(H,24,28)(H,26,29).

What are the key properties of N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide?

N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55613804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).