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

C17H18N6O3S2 — CID 3675330

IUPACethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1
InChIInChI=1S/C17H18N6O3S2/c1-3-11-5-7-12(8-6-11)23-17(20-21-22-23)28-10-14(24)19-16-18-13(9-27-16)15(25)26-4-2/h5-9H,3-4,10H2,1-2H3,(H,18,19,24)
InChIKeyJGYVHSSZCNWOKH-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.59
Rot. Bonds8

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

ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 3675330) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID3675330
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Nameethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1
InChIInChI=1S/C17H18N6O3S2/c1-3-11-5-7-12(8-6-11)23-17(20-21-22-23)28-10-14(24)19-16-18-13(9-27-16)15(25)26-4-2/h5-9H,3-4,10H2,1-2H3,(H,18,19,24)
InChIKeyJGYVHSSZCNWOKH-UHFFFAOYSA-N
XLogP2.59
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3189477
N-(2,6-dimethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449734
2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanyl-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 1405224
N-(2-ethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405208
N-(4-ethylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874225
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
ethyl 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 51205234
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793054
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 9272917
methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 3189409
2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 18874200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 3675330) is ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1.
What is the InChIKey of ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is JGYVHSSZCNWOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-3-11-5-7-12(8-6-11)23-17(20-21-22-23)28-10-14(24)19-16-18-13(9-27-16)15(25)26-4-2/h5-9H,3-4,10H2,1-2H3,(H,18,19,24).
What are the key properties of ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3675330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).