N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H18ClN5O2S2 — CID 37037931

IUPACN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H18ClN5O2S2/c1-29-15-8-6-13(7-9-15)19-25-26-21(30)27(19)12-18(28)24-20-23-11-16(31-20)10-14-4-2-3-5-17(14)22/h2-9,11H,10,12H2,1H3,(H,26,30)(H,23,24,28)
InChIKeyQMOKWOKXNCMIIG-UHFFFAOYSA-N
MW472.00 g/mol
LogP4.96
Rot. Bonds7

About N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 37037931) has the molecular formula C21H18ClN5O2S2 and a molecular weight of 472.00 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID37037931
Molecular FormulaC21H18ClN5O2S2
Molecular Weight472.00 g/mol
Exact Mass471.06
IUPAC NameN-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H18ClN5O2S2/c1-29-15-8-6-13(7-9-15)19-25-26-21(30)27(19)12-18(28)24-20-23-11-16(31-20)10-14-4-2-3-5-17(14)22/h2-9,11H,10,12H2,1H3,(H,26,30)(H,23,24,28)
InChIKeyQMOKWOKXNCMIIG-UHFFFAOYSA-N
XLogP4.96
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.00
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 37037931) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is QMOKWOKXNCMIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S2/c1-29-15-8-6-13(7-9-15)19-25-26-21(30)27(19)12-18(28)24-20-23-11-16(31-20)10-14-4-2-3-5-17(14)22/h2-9,11H,10,12H2,1H3,(H,26,30)(H,23,24,28).
What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 472.00 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 37037931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).