N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide

C19H14F6N2OS — CID 43990025

IUPACN-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)c1cccc2sc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C19H14F6N2OS/c1-9(2)13-4-3-5-14-15(13)26-17(29-14)27-16(28)10-6-11(18(20,21)22)8-12(7-10)19(23,24)25/h3-9H,1-2H3,(H,26,27,28)
InChIKeyVEKFCIIFEPPMRP-UHFFFAOYSA-N
MW432.39 g/mol
LogP6.71
Rot. Bonds3

About N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide

N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 43990025) has the molecular formula C19H14F6N2OS and a molecular weight of 432.39 g/mol. Its IUPAC name is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID43990025
Molecular FormulaC19H14F6N2OS
Molecular Weight432.39 g/mol
Exact Mass432.07
IUPAC NameN-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)c1cccc2sc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C19H14F6N2OS/c1-9(2)13-4-3-5-14-15(13)26-17(29-14)27-16(28)10-6-11(18(20,21)22)8-12(7-10)19(23,24)25/h3-9H,1-2H3,(H,26,27,28)
InChIKeyVEKFCIIFEPPMRP-UHFFFAOYSA-N
XLogP6.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide (CID 43990025) is N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide is CC(C)c1cccc2sc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is VEKFCIIFEPPMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2OS/c1-9(2)13-4-3-5-14-15(13)26-17(29-14)27-16(28)10-6-11(18(20,21)22)8-12(7-10)19(23,24)25/h3-9H,1-2H3,(H,26,27,28).
What are the key properties of N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide?
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 432.39 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 43990025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).