methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C17H18N6O3S2 — CID 656243

IUPACmethyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)nc1C
InChIInChI=1S/C17H18N6O3S2/c1-9-5-6-12(10(2)7-9)23-17(20-21-22-23)27-8-13(24)19-16-18-11(3)14(28-16)15(25)26-4/h5-7H,8H2,1-4H3,(H,18,19,24)
InChIKeyCMRJQZPQXMLGDT-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 656243) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID656243
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Namemethyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)nc1C
InChIInChI=1S/C17H18N6O3S2/c1-9-5-6-12(10(2)7-9)23-17(20-21-22-23)27-8-13(24)19-16-18-11(3)14(28-16)15(25)26-4/h5-7H,8H2,1-4H3,(H,18,19,24)
InChIKeyCMRJQZPQXMLGDT-UHFFFAOYSA-N
XLogP2.56
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-({[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)-1,3-thiazole-5-carboxylate
CID 2171196
3-{5-[(4,5,6,7-Tetrahydro-benzothiazol-2-ylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 644894
2-{2-[1-(2,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 647192
(2-{2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazol-4-yl)-acetic acid ethyl ester
CID 3195168
ethyl 4-methyl-2-({[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-1,3-thiazole-5-carboxylate
CID 3236416
Ethyl 2-[(2,4-dimethylphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 757687
2-{2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 648502
(2-{2-[1-(4-Ethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazol-4-yl)-acetic acid ethyl ester
CID 649753
2-[2-[[2-[[1-(2,4-Dimethylphenyl)-5-tetrazolyl]thio]-1-oxoethyl]amino]-4-thiazolyl]acetic acid ethyl ester
CID 3195163
(E)-Methyl-2-(3-(4-(1-(2-Carbamimidoylhydrazono)-ethyl)-phenyl)-ureido)-4-methylthiazole-5-carboxylate
CID 24951181
Ethyl 4-methyl-2-[(4-methylphenyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
CID 76332738
ethyl 2-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 162664321

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 656243) is methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)nc1C.
What is the InChIKey of methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CMRJQZPQXMLGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-9-5-6-12(10(2)7-9)23-17(20-21-22-23)27-8-13(24)19-16-18-11(3)14(28-16)15(25)26-4/h5-7H,8H2,1-4H3,(H,18,19,24).
What are the key properties of methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 656243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).