N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide

C13H9F3N4OS3 — CID 4584857

IUPACN-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc2nc(SCCC(F)(F)F)sc2c1)c1csnn1
InChIInChI=1S/C13H9F3N4OS3/c14-13(15,16)3-4-22-12-18-8-2-1-7(5-10(8)24-12)17-11(21)9-6-23-20-19-9/h1-2,5-6H,3-4H2,(H,17,21)
InChIKeyZITGZXPYLYIYHX-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.44
Rot. Bonds5

About N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide

N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide (PubChem CID 4584857) has the molecular formula C13H9F3N4OS3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
PubChem CID4584857
Molecular FormulaC13H9F3N4OS3
Molecular Weight390.44 g/mol
Exact Mass389.99
IUPAC NameN-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc2nc(SCCC(F)(F)F)sc2c1)c1csnn1
InChIInChI=1S/C13H9F3N4OS3/c14-13(15,16)3-4-22-12-18-8-2-1-7(5-10(8)24-12)17-11(21)9-6-23-20-19-9/h1-2,5-6H,3-4H2,(H,17,21)
InChIKeyZITGZXPYLYIYHX-UHFFFAOYSA-N
XLogP4.44
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 5003490
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
2-chloro-4-methylsulfonyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 3809520
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
CID 3747713
ethyl 2-[3-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 4645054
2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
CID 3686055
1-(thiophene-2-carbonyl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-2-carboxamide
CID 3416148
N-(2H-benzotriazol-5-yl)thiadiazole-4-carboxamide
CID 71918391
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
N-(6-amino-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 65214484
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 124530465

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide (CID 4584857) is N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide is O=C(Nc1ccc2nc(SCCC(F)(F)F)sc2c1)c1csnn1.
What is the InChIKey of N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide?
The InChIKey is ZITGZXPYLYIYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4OS3/c14-13(15,16)3-4-22-12-18-8-2-1-7(5-10(8)24-12)17-11(21)9-6-23-20-19-9/h1-2,5-6H,3-4H2,(H,17,21).
What are the key properties of N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide?
N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide is sourced from PubChem (CID 4584857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).