4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C27H26N4O5S2 — CID 23966578

About 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 23966578) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 23966578
• Molecular Formula: C27H26N4O5S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.13
• IUPAC Name: 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H26N4O5S2/c1-27(2,3)17-7-5-16(6-8-17)25(33)28-18-9-11-21-23(13-18)38-26(30-21)37-15-24(32)29-20-12-10-19(36-4)14-22(20)31(34)35/h5-14H,15H2,1-4H3,(H,28,33)(H,29,32)
• InChIKey: SULCBGHLVOQQPR-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	6.49
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 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 23966578) is 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is SULCBGHLVOQQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-27(2,3)17-7-5-16(6-8-17)25(33)28-18-9-11-21-23(13-18)38-26(30-21)37-15-24(32)29-20-12-10-19(36-4)14-22(20)31(34)35/h5-14H,15H2,1-4H3,(H,28,33)(H,29,32).

What are the key properties of 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 550.66 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 23966578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).