N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

C25H18Cl2N4O4S2 — CID 18899997

About N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18899997) has the molecular formula C25H18Cl2N4O4S2 and a molecular weight of 573.48 g/mol. Its IUPAC name is N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18899997
• Molecular Formula: C25H18Cl2N4O4S2
• Molecular Weight: 573.48 g/mol
• Exact Mass: 572.01
• IUPAC Name: N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: CC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C25H18Cl2N4O4S2/c1-14(23(32)30-25-29-22(13-36-25)20-9-8-16(26)11-21(20)27)37-19-7-3-5-17(12-19)28-24(33)15-4-2-6-18(10-15)31(34)35/h2-14H,1H3,(H,28,33)(H,29,30,32)
• InChIKey: UTUIJNBKOOLGLH-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	7.40
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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 18899997) is N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is CC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1.

What is the InChIKey of N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is UTUIJNBKOOLGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O4S2/c1-14(23(32)30-25-29-22(13-36-25)20-9-8-16(26)11-21(20)27)37-19-7-3-5-17(12-19)28-24(33)15-4-2-6-18(10-15)31(34)35/h2-14H,1H3,(H,28,33)(H,29,30,32).

What are the key properties of N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?

N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 573.48 g/mol, XLogP of 7.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18899997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).