2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide

C23H20ClFN6O2S2 — CID 3432865

IUPAC2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
SMILESCc1cccc(-n2c(CNC(=O)c3c(F)cccc3Cl)nnc2SCC(=O)Nc2nccs2)c1C
InChIInChI=1S/C23H20ClFN6O2S2/c1-13-5-3-8-17(14(13)2)31-18(11-27-21(33)20-15(24)6-4-7-16(20)25)29-30-23(31)35-12-19(32)28-22-26-9-10-34-22/h3-10H,11-12H2,1-2H3,(H,27,33)(H,26,28,32)
InChIKeyPPDUSDVTYVOBEB-UHFFFAOYSA-N
MW531.04 g/mol
LogP4.79
Rot. Bonds8

About 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide

2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide (PubChem CID 3432865) has the molecular formula C23H20ClFN6O2S2 and a molecular weight of 531.04 g/mol. Its IUPAC name is 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
PubChem CID3432865
Molecular FormulaC23H20ClFN6O2S2
Molecular Weight531.04 g/mol
Exact Mass530.08
IUPAC Name2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
SMILESCc1cccc(-n2c(CNC(=O)c3c(F)cccc3Cl)nnc2SCC(=O)Nc2nccs2)c1C
InChIInChI=1S/C23H20ClFN6O2S2/c1-13-5-3-8-17(14(13)2)31-18(11-27-21(33)20-15(24)6-4-7-16(20)25)29-30-23(31)35-12-19(32)28-22-26-9-10-34-22/h3-10H,11-12H2,1-2H3,(H,27,33)(H,26,28,32)
InChIKeyPPDUSDVTYVOBEB-UHFFFAOYSA-N
XLogP4.79
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide with MolForge

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Related Compounds

2-chloro-N-[[4-(3-chlorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
CID 5107132
N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 3303756
2,4-dichloro-N-[[4-(2,5-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3430715
2-chloro-N-[[4-(2,5-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide
CID 44912518
2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335952
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 44912691
2-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35688032
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 5156467
5-bromo-N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chlorobenzamide
CID 4122171
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
CID 44912146
N-[[4-(3-methylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 4611385
N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 40998949

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide (CID 3432865) is 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide is Cc1cccc(-n2c(CNC(=O)c3c(F)cccc3Cl)nnc2SCC(=O)Nc2nccs2)c1C.
What is the InChIKey of 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?
The InChIKey is PPDUSDVTYVOBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O2S2/c1-13-5-3-8-17(14(13)2)31-18(11-27-21(33)20-15(24)6-4-7-16(20)25)29-30-23(31)35-12-19(32)28-22-26-9-10-34-22/h3-10H,11-12H2,1-2H3,(H,27,33)(H,26,28,32).
What are the key properties of 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide?
2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide has a molecular weight of 531.04 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(2,3-dimethylphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 3432865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).