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

C17H18N6O4S2 — CID 3189439

IUPACethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)nc1C
InChIInChI=1S/C17H18N6O4S2/c1-4-27-15(25)14-10(2)18-16(29-14)19-13(24)9-28-17-20-21-22-23(17)11-6-5-7-12(8-11)26-3/h5-8H,4,9H2,1-3H3,(H,18,19,24)
InChIKeyCNKMTFKVIBXURN-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.34
Rot. Bonds8

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

ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3189439) has the molecular formula C17H18N6O4S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3189439
Molecular FormulaC17H18N6O4S2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Nameethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)nc1C
InChIInChI=1S/C17H18N6O4S2/c1-4-27-15(25)14-10(2)18-16(29-14)19-13(24)9-28-17-20-21-22-23(17)11-6-5-7-12(8-11)26-3/h5-8H,4,9H2,1-3H3,(H,18,19,24)
InChIKeyCNKMTFKVIBXURN-UHFFFAOYSA-N
XLogP2.34
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

Ethyl 2-(2-{[(3-methoxyanilino)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 2813997
ethyl 4-methyl-2-({[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)-1,3-thiazole-5-carboxylate
CID 2171196
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-[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-[5-[2-(3-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-3-methylbutanamide
CID 11958500
N-[5-[2-(3-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]heptanamide
CID 11958607
N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
CID 11958608
N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 11210608
2-{2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-thiazole-4-carboxylic acid ethyl ester
CID 3189438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3189439) is ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)nc1C.
What is the InChIKey of ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CNKMTFKVIBXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S2/c1-4-27-15(25)14-10(2)18-16(29-14)19-13(24)9-28-17-20-21-22-23(17)11-6-5-7-12(8-11)26-3/h5-8H,4,9H2,1-3H3,(H,18,19,24).
What are the key properties of ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 2.34, 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-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3189439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).