2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide

C23H13F2N3OS2 — CID 16549637

IUPAC2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C23H13F2N3OS2/c24-17-10-9-14(11-18(17)25)19-13-30-23(27-19)28-22(29)16-6-2-4-8-21(16)31-20-7-3-1-5-15(20)12-26/h1-11,13H,(H,27,28,29)
InChIKeySJLCXSUCTXOKBA-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.36
Rot. Bonds5

About 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 16549637) has the molecular formula C23H13F2N3OS2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID16549637
Molecular FormulaC23H13F2N3OS2
Molecular Weight449.51 g/mol
Exact Mass449.05
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C23H13F2N3OS2/c24-17-10-9-14(11-18(17)25)19-13-30-23(27-19)28-22(29)16-6-2-4-8-21(16)31-20-7-3-1-5-15(20)12-26/h1-11,13H,(H,27,28,29)
InChIKeySJLCXSUCTXOKBA-UHFFFAOYSA-N
XLogP6.36
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 16910414
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
5-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 26694315
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 2102582
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(tetrazol-1-yl)benzamide
CID 8801292
4-tert-butyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4034255
N-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 47072656
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-methylsulfanylbenzamide
CID 16910435
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 41259189
2-methylsulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 41154127
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 7901254
2-fluoro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4089252

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide (CID 16549637) is 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide is N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is SJLCXSUCTXOKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F2N3OS2/c24-17-10-9-14(11-18(17)25)19-13-30-23(27-19)28-22(29)16-6-2-4-8-21(16)31-20-7-3-1-5-15(20)12-26/h1-11,13H,(H,27,28,29).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 449.51 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16549637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).