3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C27H24N4O6S2 — CID 18899427

About 3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18899427) has the molecular formula C27H24N4O6S2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18899427
• Molecular Formula: C27H24N4O6S2
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.11
• IUPAC Name: 3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2)cc1OC
• InChI: InChI=1S/C27H24N4O6S2/c1-16(25(32)30-27-29-22(15-38-27)17-6-4-8-20(12-17)31(34)35)39-21-9-5-7-19(14-21)28-26(33)18-10-11-23(36-2)24(13-18)37-3/h4-16H,1-3H3,(H,28,33)(H,29,30,32)
• InChIKey: AIRWBTBDGTVGLJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 132.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 18899427) is 3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2)cc1OC.

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

The InChIKey is AIRWBTBDGTVGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6S2/c1-16(25(32)30-27-29-22(15-38-27)17-6-4-8-20(12-17)31(34)35)39-21-9-5-7-19(14-21)28-26(33)18-10-11-23(36-2)24(13-18)37-3/h4-16H,1-3H3,(H,28,33)(H,29,30,32).

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

3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 564.65 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).