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

C19H20N4O3S2 — CID 16801721

IUPACethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncc(-c3ccccc3)n2C)nc1C
InChIInChI=1S/C19H20N4O3S2/c1-4-26-17(25)16-12(2)21-18(28-16)22-15(24)11-27-19-20-10-14(23(19)3)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3,(H,21,22,24)
InChIKeyHENNLSHRYUGEDD-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.76
Rot. Bonds7

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

ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 16801721) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID16801721
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Nameethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncc(-c3ccccc3)n2C)nc1C
InChIInChI=1S/C19H20N4O3S2/c1-4-26-17(25)16-12(2)21-18(28-16)22-15(24)11-27-19-20-10-14(23(19)3)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3,(H,21,22,24)
InChIKeyHENNLSHRYUGEDD-UHFFFAOYSA-N
XLogP3.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-methyl-6-phenylimidazo[2,1-b]thiazole-2-carboxylate
CID 853929
2-[2-(3-Cyclohexyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 650946
Ethyl 2-[[2-[4-(4-fluorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155524604
Ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155532706
Ethyl 4-methyl-2-[[2-(4-pyridin-4-yltriazol-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 155536335
Ethyl 2-[[2-[4-(2-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155545539
Ethyl 2-[[2-[4-(4-cyanophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155567046
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid ethyl ester
CID 3214218
Ethyl 2-(6-(4-fluorophenyl)-3-methylimidazo[2,1-b]thiazole-2-carboxamido)benzoate
CID 16029624
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid methyl ester
CID 3214217
Ethyl 1-ethyl-2,5-dimethyl-4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxylate
CID 24246112
Ethyl 4-amino-2-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 42903094

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate (CID 16801721) is ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ncc(-c3ccccc3)n2C)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is HENNLSHRYUGEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-4-26-17(25)16-12(2)21-18(28-16)22-15(24)11-27-19-20-10-14(23(19)3)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3,(H,21,22,24).
What are the key properties of ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16801721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).