methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C17H17N5O3S2 — CID 7818110

IUPACmethyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)n1
InChIInChI=1S/C17H17N5O3S2/c1-10-3-5-11(6-4-10)15-20-17(22-21-15)27-9-13(23)19-16-18-12(8-26-16)7-14(24)25-2/h3-6,8H,7,9H2,1-2H3,(H,18,19,23)(H,20,21,22)
InChIKeyIJYOFQSHMQWNAU-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.68
Rot. Bonds7

About methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 7818110) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID7818110
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Namemethyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)n1
InChIInChI=1S/C17H17N5O3S2/c1-10-3-5-11(6-4-10)15-20-17(22-21-15)27-9-13(23)19-16-18-12(8-26-16)7-14(24)25-2/h3-6,8H,7,9H2,1-2H3,(H,18,19,23)(H,20,21,22)
InChIKeyIJYOFQSHMQWNAU-UHFFFAOYSA-N
XLogP2.68
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16583521
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495934
2-[4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]acetic acid
CID 17246525
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7557040
N-(2-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818642
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
methyl 2-[2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 46432778
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 17270069
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112783626
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4025081
N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 7818110) is methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)n1.
What is the InChIKey of methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is IJYOFQSHMQWNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-10-3-5-11(6-4-10)15-20-17(22-21-15)27-9-13(23)19-16-18-12(8-26-16)7-14(24)25-2/h3-6,8H,7,9H2,1-2H3,(H,18,19,23)(H,20,21,22).
What are the key properties of methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 403.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7818110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).