N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C18H13ClN2O2S2 — CID 8856571

IUPACN-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)c2ccc(Cl)s2)cs1
InChIInChI=1S/C18H13ClN2O2S2/c1-12(22)21(14-5-3-2-4-6-14)18-20-13(11-24-18)7-8-15(23)16-9-10-17(19)25-16/h2-11H,1H3/b8-7+
InChIKeyOBIQDEINLYNFAN-BQYQJAHWSA-N
MW388.90 g/mol
LogP5.44
Rot. Bonds5

About N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 8856571) has the molecular formula C18H13ClN2O2S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID8856571
Molecular FormulaC18H13ClN2O2S2
Molecular Weight388.90 g/mol
Exact Mass388.01
IUPAC NameN-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)c2ccc(Cl)s2)cs1
InChIInChI=1S/C18H13ClN2O2S2/c1-12(22)21(14-5-3-2-4-6-14)18-20-13(11-24-18)7-8-15(23)16-9-10-17(19)25-16/h2-11H,1H3/b8-7+
InChIKeyOBIQDEINLYNFAN-BQYQJAHWSA-N
XLogP5.44
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 8856571) is N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)c2ccc(Cl)s2)cs1.
What is the InChIKey of N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is OBIQDEINLYNFAN-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H13ClN2O2S2/c1-12(22)21(14-5-3-2-4-6-14)18-20-13(11-24-18)7-8-15(23)16-9-10-17(19)25-16/h2-11H,1H3/b8-7+.
What are the key properties of N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 388.90 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 8856571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).