propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

C26H27N5O3S3 — CID 21013929

IUPACpropan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3nc(C)c(C(=O)OC(C)C)s3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H27N5O3S3/c1-16(2)34-24(33)23-18(4)27-25(37-23)28-22(32)15-36-26-30-29-21(31(26)19-8-6-5-7-9-19)14-35-20-12-10-17(3)11-13-20/h5-13,16H,14-15H2,1-4H3,(H,27,28,32)
InChIKeyPINFXLIJJGWOIX-UHFFFAOYSA-N
MW553.74 g/mol
LogP5.93
Rot. Bonds10

About propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 21013929) has the molecular formula C26H27N5O3S3 and a molecular weight of 553.74 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID21013929
Molecular FormulaC26H27N5O3S3
Molecular Weight553.74 g/mol
Exact Mass553.13
IUPAC Namepropan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3nc(C)c(C(=O)OC(C)C)s3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H27N5O3S3/c1-16(2)34-24(33)23-18(4)27-25(37-23)28-22(32)15-36-26-30-29-21(31(26)19-8-6-5-7-9-19)14-35-20-12-10-17(3)11-13-20/h5-13,16H,14-15H2,1-4H3,(H,27,28,32)
InChIKeyPINFXLIJJGWOIX-UHFFFAOYSA-N
XLogP5.93
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21012920
2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21013182
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013996
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407931
diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 21013943
propan-2-yl 2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23407418
propan-2-yl 2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894348
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3706896
N-(4-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013999
ethyl 4-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21013889
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 21013911

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 21013929) is propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is Cc1ccc(SCc2nnc(SCC(=O)Nc3nc(C)c(C(=O)OC(C)C)s3)n2-c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is PINFXLIJJGWOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S3/c1-16(2)34-24(33)23-18(4)27-25(37-23)28-22(32)15-36-26-30-29-21(31(26)19-8-6-5-7-9-19)14-35-20-12-10-17(3)11-13-20/h5-13,16H,14-15H2,1-4H3,(H,27,28,32).
What are the key properties of propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 553.74 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21013929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).