2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide

C20H20ClFN6OS — CID 53356233

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCCNCCF)ccc21
InChIInChI=1S/C20H20ClFN6OS/c1-28-16-5-2-12(18(29)24-9-8-23-7-6-22)10-15(16)25-19(28)27-20-26-14-4-3-13(21)11-17(14)30-20/h2-5,10-11,23H,6-9H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyFNSVUQWAMTVKEV-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.87
Rot. Bonds8

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 53356233) has the molecular formula C20H20ClFN6OS and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID53356233
Molecular FormulaC20H20ClFN6OS
Molecular Weight446.94 g/mol
Exact Mass446.11
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCCNCCF)ccc21
InChIInChI=1S/C20H20ClFN6OS/c1-28-16-5-2-12(18(29)24-9-8-23-7-6-22)10-15(16)25-19(28)27-20-26-14-4-3-13(21)11-17(14)30-20/h2-5,10-11,23H,6-9H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyFNSVUQWAMTVKEV-UHFFFAOYSA-N
XLogP3.87
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide (CID 53356233) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCCNCCF)ccc21.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is FNSVUQWAMTVKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6OS/c1-28-16-5-2-12(18(29)24-9-8-23-7-6-22)10-15(16)25-19(28)27-20-26-14-4-3-13(21)11-17(14)30-20/h2-5,10-11,23H,6-9H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 53356233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).