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

C18H20N6O3S2 — CID 3195166

IUPACethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cc(C)ccc2C)nc1C
InChIInChI=1S/C18H20N6O3S2/c1-5-27-16(26)15-12(4)19-17(29-15)20-14(25)9-28-18-21-22-23-24(18)13-8-10(2)6-7-11(13)3/h6-8H,5,9H2,1-4H3,(H,19,20,25)
InChIKeyOOCAEPUUYSVMJG-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.95
Rot. Bonds7

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

ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3195166) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3195166
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Nameethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cc(C)ccc2C)nc1C
InChIInChI=1S/C18H20N6O3S2/c1-5-27-16(26)15-12(4)19-17(29-15)20-14(25)9-28-18-21-22-23-24(18)13-8-10(2)6-7-11(13)3/h6-8H,5,9H2,1-4H3,(H,19,20,25)
InChIKeyOOCAEPUUYSVMJG-UHFFFAOYSA-N
XLogP2.95
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17264410
N-(1H-benzimidazol-2-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2092239
ethyl 2-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16876745
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566921
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312
methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894342
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8581661
ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729612
ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17269423
ethyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19637157
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7877856
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3195166) is ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cc(C)ccc2C)nc1C.
What is the InChIKey of ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OOCAEPUUYSVMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-5-27-16(26)15-12(4)19-17(29-15)20-14(25)9-28-18-21-22-23-24(18)13-8-10(2)6-7-11(13)3/h6-8H,5,9H2,1-4H3,(H,19,20,25).
What are the key properties of ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 432.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3195166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).