[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C17H13F2N3O3S2 — CID 18293126

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCc1ccc2nc(NC(=O)COC(=O)c3cccnc3SC(F)F)sc2c1
InChIInChI=1S/C17H13F2N3O3S2/c1-9-4-5-11-12(7-9)26-17(21-11)22-13(23)8-25-15(24)10-3-2-6-20-14(10)27-16(18)19/h2-7,16H,8H2,1H3,(H,21,22,23)
InChIKeyDDKCAVUDVMUBTD-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.11
Rot. Bonds6

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 18293126) has the molecular formula C17H13F2N3O3S2 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID18293126
Molecular FormulaC17H13F2N3O3S2
Molecular Weight409.44 g/mol
Exact Mass409.04
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCc1ccc2nc(NC(=O)COC(=O)c3cccnc3SC(F)F)sc2c1
InChIInChI=1S/C17H13F2N3O3S2/c1-9-4-5-11-12(7-9)26-17(21-11)22-13(23)8-25-15(24)10-3-2-6-20-14(10)27-16(18)19/h2-7,16H,8H2,1H3,(H,21,22,23)
InChIKeyDDKCAVUDVMUBTD-UHFFFAOYSA-N
XLogP4.11
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 18293126) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is Cc1ccc2nc(NC(=O)COC(=O)c3cccnc3SC(F)F)sc2c1.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is DDKCAVUDVMUBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3S2/c1-9-4-5-11-12(7-9)26-17(21-11)22-13(23)8-25-15(24)10-3-2-6-20-14(10)27-16(18)19/h2-7,16H,8H2,1H3,(H,21,22,23).
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 18293126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).