2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide

C18H15F2N5O2S — CID 53356440

IUPAC2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3cc(F)c(F)cc3s2)nc2cc(C(=O)NCCO)ccc21
InChIInChI=1S/C18H15F2N5O2S/c1-25-14-3-2-9(16(27)21-4-5-26)6-12(14)22-17(25)24-18-23-13-7-10(19)11(20)8-15(13)28-18/h2-3,6-8,26H,4-5H2,1H3,(H,21,27)(H,22,23,24)
InChIKeyGFSFRZZDWPKBDD-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.93
Rot. Bonds5

About 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide

2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide (PubChem CID 53356440) has the molecular formula C18H15F2N5O2S and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide
PubChem CID53356440
Molecular FormulaC18H15F2N5O2S
Molecular Weight403.41 g/mol
Exact Mass403.09
IUPAC Name2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3cc(F)c(F)cc3s2)nc2cc(C(=O)NCCO)ccc21
InChIInChI=1S/C18H15F2N5O2S/c1-25-14-3-2-9(16(27)21-4-5-26)6-12(14)22-17(25)24-18-23-13-7-10(19)11(20)8-15(13)28-18/h2-3,6-8,26H,4-5H2,1H3,(H,21,27)(H,22,23,24)
InChIKeyGFSFRZZDWPKBDD-UHFFFAOYSA-N
XLogP2.93
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide (CID 53356440) is 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2nc3cc(F)c(F)cc3s2)nc2cc(C(=O)NCCO)ccc21.
What is the InChIKey of 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is GFSFRZZDWPKBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2S/c1-25-14-3-2-9(16(27)21-4-5-26)6-12(14)22-17(25)24-18-23-13-7-10(19)11(20)8-15(13)28-18/h2-3,6-8,26H,4-5H2,1H3,(H,21,27)(H,22,23,24).
What are the key properties of 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide?
2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 53356440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).