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

C17H18N6O5S2 — CID 3189459

IUPACethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C17H18N6O5S2/c1-4-28-15(25)11-8-29-16(18-11)19-14(24)9-30-17-20-21-22-23(17)10-5-6-12(26-2)13(7-10)27-3/h5-8H,4,9H2,1-3H3,(H,18,19,24)
InChIKeyDAJSPAZJWXGKNB-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.04
Rot. Bonds9

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

ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 3189459) has the molecular formula C17H18N6O5S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID3189459
Molecular FormulaC17H18N6O5S2
Molecular Weight450.50 g/mol
Exact Mass450.08
IUPAC Nameethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C17H18N6O5S2/c1-4-28-15(25)11-8-29-16(18-11)19-14(24)9-30-17-20-21-22-23(17)10-5-6-12(26-2)13(7-10)27-3/h5-8H,4,9H2,1-3H3,(H,18,19,24)
InChIKeyDAJSPAZJWXGKNB-UHFFFAOYSA-N
XLogP2.04
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 644402
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 645265
2-{2-[1-(4-Ethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 646280
2-{2-[1-(4-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 652258
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
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-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiazole-4-carboxylate
CID 5275480
2-((3,4-dimethoxyphenyl)amino)-N-(4-(furan-2-yl)thiazol-2-yl)thiazole-4-carboxamide
CID 45497728
[2-[(2,2-Difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519344
N-(3,4-dimethoxyphenyl)-2-(3-(4-fluorophenyl)ureido)thiazole-4-carboxamide
CID 16949000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 3189459) is ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is DAJSPAZJWXGKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O5S2/c1-4-28-15(25)11-8-29-16(18-11)19-14(24)9-30-17-20-21-22-23(17)10-5-6-12(26-2)13(7-10)27-3/h5-8H,4,9H2,1-3H3,(H,18,19,24).
What are the key properties of ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3189459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).