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

C16H16N6O4S2 — CID 652258

IUPACethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H16N6O4S2/c1-3-26-14(24)12-8-27-15(17-12)18-13(23)9-28-16-19-20-21-22(16)10-4-6-11(25-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,17,18,23)
InChIKeyKLPVUJSLDAGIPR-UHFFFAOYSA-N
MW420.48 g/mol
LogP2.03
Rot. Bonds8

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

ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 652258) has the molecular formula C16H16N6O4S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID652258
Molecular FormulaC16H16N6O4S2
Molecular Weight420.48 g/mol
Exact Mass420.07
IUPAC Nameethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)n1
InChIInChI=1S/C16H16N6O4S2/c1-3-26-14(24)12-8-27-15(17-12)18-13(23)9-28-16-19-20-21-22(16)10-4-6-11(25-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,17,18,23)
InChIKeyKLPVUJSLDAGIPR-UHFFFAOYSA-N
XLogP2.03
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

Ethyl 2-((4-methoxyphenyl)amino)-1,3-thiazole-4-carboxylate
CID 2769692
2-{2-[1-(4-Ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 646280
2-[1-(4-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 1152813
2-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189490
N-(4-ethoxyphenyl)-2'-(acetylamino)-4'-methyl-4,5'-bi-1,3-thiazol-2-amine
CID 1117187
2-{2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189438
2-{2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 3189441
Ethyl 2-(3-(3-methoxyphenyl)ureido)thiazole-4-carboxylate
CID 4518728
Ethyl 2-(2,4-dimethoxyanilino)-1,3-thiazole-4-carboxylate
CID 80566436
Ethyl 2-(4-hydroxyanilino)-1,3-thiazole-4-carboxylate
CID 82059300
2-[(4-Methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid
CID 2759631
2-{2-[1-(3,4-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 652258) is ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is KLPVUJSLDAGIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S2/c1-3-26-14(24)12-8-27-15(17-12)18-13(23)9-28-16-19-20-21-22(16)10-4-6-11(25-2)7-5-10/h4-8H,3,9H2,1-2H3,(H,17,18,23).
What are the key properties of ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 652258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).