4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

C34H33N5O6S3 — CID 22730485

About 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide

4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 22730485) has the molecular formula C34H33N5O6S3 and a molecular weight of 703.87 g/mol. Its IUPAC name is 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 22730485
• Molecular Formula: C34H33N5O6S3
• Molecular Weight: 703.87 g/mol
• Exact Mass: 703.16
• IUPAC Name: 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: Cc1nc2cc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CSc5ccccc5)CN5CCOCC5)c([N+](=O)[O-])c4)cc3)ccc2s1
• InChI: InChI=1S/C34H33N5O6S3/c1-23-35-31-19-26(11-14-33(31)47-23)24-7-9-25(10-8-24)34(40)37-48(43,44)29-12-13-30(32(20-29)39(41)42)36-27(21-38-15-17-45-18-16-38)22-46-28-5-3-2-4-6-28/h2-14,19-20,27,36H,15-18,21-22H2,1H3,(H,37,40)
• InChIKey: MEDZACATMHWJMJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 143.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.87
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 22730485) is 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is Cc1nc2cc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CSc5ccccc5)CN5CCOCC5)c([N+](=O)[O-])c4)cc3)ccc2s1.

What is the InChIKey of 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is MEDZACATMHWJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O6S3/c1-23-35-31-19-26(11-14-33(31)47-23)24-7-9-25(10-8-24)34(40)37-48(43,44)29-12-13-30(32(20-29)39(41)42)36-27(21-38-15-17-45-18-16-38)22-46-28-5-3-2-4-6-28/h2-14,19-20,27,36H,15-18,21-22H2,1H3,(H,37,40).

What are the key properties of 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide?

4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 703.87 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 22730485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).