methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate

C17H12F2N4O2S — CID 53356441

IUPACmethyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(F)cc3s1)n2C
InChIInChI=1S/C17H12F2N4O2S/c1-23-13-4-3-8(15(24)25-2)5-11(13)20-16(23)22-17-21-12-6-9(18)10(19)7-14(12)26-17/h3-7H,1-2H3,(H,20,21,22)
InChIKeyTZTXPORWKQVSHU-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.99
Rot. Bonds3

About methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate

methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate (PubChem CID 53356441) has the molecular formula C17H12F2N4O2S and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
PubChem CID53356441
Molecular FormulaC17H12F2N4O2S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Namemethyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(F)cc3s1)n2C
InChIInChI=1S/C17H12F2N4O2S/c1-23-13-4-3-8(15(24)25-2)5-11(13)20-16(23)22-17-21-12-6-9(18)10(19)7-14(12)26-17/h3-7H,1-2H3,(H,20,21,22)
InChIKeyTZTXPORWKQVSHU-UHFFFAOYSA-N
XLogP3.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate (CID 53356441) is methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(F)cc3s1)n2C.
What is the InChIKey of methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate?
The InChIKey is TZTXPORWKQVSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O2S/c1-23-13-4-3-8(15(24)25-2)5-11(13)20-16(23)22-17-21-12-6-9(18)10(19)7-14(12)26-17/h3-7H,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate?
methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate has a molecular weight of 374.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 53356441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).