N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide

C30H22ClFN4O3S — CID 86644693

About N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide

N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide (PubChem CID 86644693) has the molecular formula C30H22ClFN4O3S and a molecular weight of 573.05 g/mol. Its IUPAC name is N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide
• PubChem CID: 86644693
• Molecular Formula: C30H22ClFN4O3S
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.11
• IUPAC Name: N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide
• SMILES: C#CC(C)(C)c1cccc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C#N)c(Cl)cc2F)c1
• InChI: InChI=1S/C30H22ClFN4O3S/c1-4-30(2,3)18-7-5-6-17(12-18)28(38)34-23-14-25(20(31)13-21(23)32)39-24-11-10-22-26(19(24)15-33)40-29(35-22)36-27(37)16-8-9-16/h1,5-7,10-14,16H,8-9H2,2-3H3,(H,34,38)(H,35,36,37)
• InChIKey: NISHEEBTRBGHAQ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
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 N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide?

The IUPAC name of N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide (CID 86644693) is N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide.

What is the SMILES notation for N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide?

The canonical SMILES for N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide is C#CC(C)(C)c1cccc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C#N)c(Cl)cc2F)c1.

What is the InChIKey of N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide?

The InChIKey is NISHEEBTRBGHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN4O3S/c1-4-30(2,3)18-7-5-6-17(12-18)28(38)34-23-14-25(20(31)13-21(23)32)39-24-11-10-22-26(19(24)15-33)40-29(35-22)36-27(37)16-8-9-16/h1,5-7,10-14,16H,8-9H2,2-3H3,(H,34,38)(H,35,36,37).

What are the key properties of N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide?

N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide has a molecular weight of 573.05 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide is sourced from PubChem (CID 86644693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).