ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H19N5O3S2 — CID 2379803

IUPACethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2ncn[nH]2)nc1C
InChIInChI=1S/C18H19N5O3S2/c1-3-26-16(25)15-12(2)21-18(28-15)23(9-13-7-5-4-6-8-13)14(24)10-27-17-19-11-20-22-17/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,22)
InChIKeySZVPRRWISANERO-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.07
Rot. Bonds8

About ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2379803) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2379803
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Nameethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2ncn[nH]2)nc1C
InChIInChI=1S/C18H19N5O3S2/c1-3-26-16(25)15-12(2)21-18(28-15)23(9-13-7-5-4-6-8-13)14(24)10-27-17-19-11-20-22-17/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,22)
InChIKeySZVPRRWISANERO-UHFFFAOYSA-N
XLogP3.07
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2379803) is ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2ncn[nH]2)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SZVPRRWISANERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-3-26-16(25)15-12(2)21-18(28-15)23(9-13-7-5-4-6-8-13)14(24)10-27-17-19-11-20-22-17/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 417.52 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2379803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).