4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C26H29N3O4S2 — CID 43978342

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43978342) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43978342
• Molecular Formula: C26H29N3O4S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.16
• IUPAC Name: 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C26H29N3O4S2/c1-6-13-29-23-12-9-21(17(2)3)14-24(23)34-26(29)27-25(30)20-7-10-22(11-8-20)35(31,32)28-15-18(4)33-19(5)16-28/h1,7-12,14,17-19H,13,15-16H2,2-5H3/b27-26-
• InChIKey: KNSHMSPOIUOXPX-RQZHXJHFSA-N
• XLogP: 4.00
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43978342) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2cc(C(C)C)ccc21.

What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is KNSHMSPOIUOXPX-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-6-13-29-23-12-9-21(17(2)3)14-24(23)34-26(29)27-25(30)20-7-10-22(11-8-20)35(31,32)28-15-18(4)33-19(5)16-28/h1,7-12,14,17-19H,13,15-16H2,2-5H3/b27-26-.

What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 511.67 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43978342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).