ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C14H14N2O3S2 — CID 2813732

IUPACethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1NC(C)=O
InChIInChI=1S/C14H14N2O3S2/c1-3-19-13(18)11-12(15-9(2)17)16(14(20)21-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,15,17)
InChIKeyNFYVPDIMLJWDQL-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.40
Rot. Bonds4

About ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 2813732) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID2813732
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Nameethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1NC(C)=O
InChIInChI=1S/C14H14N2O3S2/c1-3-19-13(18)11-12(15-9(2)17)16(14(20)21-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,15,17)
InChIKeyNFYVPDIMLJWDQL-UHFFFAOYSA-N
XLogP3.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 2813732) is ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccccc2)c1NC(C)=O.
What is the InChIKey of ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is NFYVPDIMLJWDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-3-19-13(18)11-12(15-9(2)17)16(14(20)21-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,15,17).
What are the key properties of ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2813732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).