methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate

C16H10FN3O2S2 — CID 12006093

IUPACmethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIInChI=1S/C16H10FN3O2S2/c1-22-14(21)8-2-4-10-12(6-8)23-15(18-10)20-16-19-11-5-3-9(17)7-13(11)24-16/h2-7H,1H3,(H,18,19,20)
InChIKeyKFFRIQFCZUGKAV-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.58
Rot. Bonds3

About methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 12006093) has the molecular formula C16H10FN3O2S2 and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID12006093
Molecular FormulaC16H10FN3O2S2
Molecular Weight359.41 g/mol
Exact Mass359.02
IUPAC Namemethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIInChI=1S/C16H10FN3O2S2/c1-22-14(21)8-2-4-10-12(6-8)23-15(18-10)20-16-19-11-5-3-9(17)7-13(11)24-16/h2-7H,1H3,(H,18,19,20)
InChIKeyKFFRIQFCZUGKAV-UHFFFAOYSA-N
XLogP4.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate (CID 12006093) is methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1.
What is the InChIKey of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is KFFRIQFCZUGKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2S2/c1-22-14(21)8-2-4-10-12(6-8)23-15(18-10)20-16-19-11-5-3-9(17)7-13(11)24-16/h2-7H,1H3,(H,18,19,20).
What are the key properties of methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 12006093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).