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

C17H18N6O4S2 — CID 646280

IUPACethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OCC)cc2)n1
InChIInChI=1S/C17H18N6O4S2/c1-3-26-12-7-5-11(6-8-12)23-17(20-21-22-23)29-10-14(24)19-16-18-13(9-28-16)15(25)27-4-2/h5-9H,3-4,10H2,1-2H3,(H,18,19,24)
InChIKeyLDHXKFCUXWELEW-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.42
Rot. Bonds9

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

ethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 646280) has the molecular formula C17H18N6O4S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID646280
Molecular FormulaC17H18N6O4S2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Nameethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OCC)cc2)n1
InChIInChI=1S/C17H18N6O4S2/c1-3-26-12-7-5-11(6-8-12)23-17(20-21-22-23)29-10-14(24)19-16-18-13(9-28-16)15(25)27-4-2/h5-9H,3-4,10H2,1-2H3,(H,18,19,24)
InChIKeyLDHXKFCUXWELEW-UHFFFAOYSA-N
XLogP2.42
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-{2-[(2-ethoxyphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}propanamide
CID 1144665
Ethyl 2-((4-methoxyphenyl)amino)-1,3-thiazole-4-carboxylate
CID 2769692
2-{2-[1-(4-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 652258
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
N-(5-{2-[(2-Ethoxyphenyl)amino]-1,3-thiazol-4-YL}-4-methyl-1,3-thiazol-2-YL)acetamide
CID 1144664
2-{2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189438
{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid
CID 647410
2-{2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 3189441
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-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 646280) is ethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OCC)cc2)n1.
What is the InChIKey of ethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is LDHXKFCUXWELEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S2/c1-3-26-12-7-5-11(6-8-12)23-17(20-21-22-23)29-10-14(24)19-16-18-13(9-28-16)15(25)27-4-2/h5-9H,3-4,10H2,1-2H3,(H,18,19,24).
What are the key properties of ethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 2.42, 9 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-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 646280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).