N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H14Cl3N5OS2 — CID 19729082

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl3N5OS2/c1-28-18(12-4-7-14(22)15(23)8-12)26-27-20(28)31-10-17(29)25-19-24-16(9-30-19)11-2-5-13(21)6-3-11/h2-9H,10H2,1H3,(H,24,25,29)
InChIKeyJOMCFJDEVYCBRM-UHFFFAOYSA-N
MW510.86 g/mol
LogP6.30
Rot. Bonds6

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19729082) has the molecular formula C20H14Cl3N5OS2 and a molecular weight of 510.86 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19729082
Molecular FormulaC20H14Cl3N5OS2
Molecular Weight510.86 g/mol
Exact Mass508.97
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl3N5OS2/c1-28-18(12-4-7-14(22)15(23)8-12)26-27-20(28)31-10-17(29)25-19-24-16(9-30-19)11-2-5-13(21)6-3-11/h2-9H,10H2,1H3,(H,24,25,29)
InChIKeyJOMCFJDEVYCBRM-UHFFFAOYSA-N
XLogP6.30
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.86
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715655
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021309
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717015
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 17269337
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17262756
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301740
N-(2,4-dichlorophenyl)-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729123
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925887
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165541
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 124554451
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719786
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715656

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19729082) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JOMCFJDEVYCBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3N5OS2/c1-28-18(12-4-7-14(22)15(23)8-12)26-27-20(28)31-10-17(29)25-19-24-16(9-30-19)11-2-5-13(21)6-3-11/h2-9H,10H2,1H3,(H,24,25,29).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 510.86 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19729082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).