ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

C18H15ClN2O3S2 — CID 112794508

IUPACethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2cccc3cccc(Cl)c23)n1
InChIInChI=1S/C18H15ClN2O3S2/c1-2-24-17(23)13-9-26-18(20-13)21-15(22)10-25-14-8-4-6-11-5-3-7-12(19)16(11)14/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyKGPCDXMKJINYNU-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.86
Rot. Bonds6

About ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 112794508) has the molecular formula C18H15ClN2O3S2 and a molecular weight of 406.92 g/mol. Its IUPAC name is ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID112794508
Molecular FormulaC18H15ClN2O3S2
Molecular Weight406.92 g/mol
Exact Mass406.02
IUPAC Nameethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CSc2cccc3cccc(Cl)c23)n1
InChIInChI=1S/C18H15ClN2O3S2/c1-2-24-17(23)13-9-26-18(20-13)21-15(22)10-25-14-8-4-6-11-5-3-7-12(19)16(11)14/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyKGPCDXMKJINYNU-UHFFFAOYSA-N
XLogP4.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

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N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide
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ethyl 2-[1-(2-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 80568153
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
ethyl 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3675330
ethyl 2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
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ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate (CID 112794508) is ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CSc2cccc3cccc(Cl)c23)n1.
What is the InChIKey of ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is KGPCDXMKJINYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S2/c1-2-24-17(23)13-9-26-18(20-13)21-15(22)10-25-14-8-4-6-11-5-3-7-12(19)16(11)14/h3-9H,2,10H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 406.92 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 112794508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).