N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C23H20ClN3O2S — CID 55610224

IUPACN-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCc3cc(Cl)ccc32)cs1
InChIInChI=1S/C23H20ClN3O2S/c1-16(28)27(20-7-3-2-4-8-20)23-25-19(15-30-23)10-12-22(29)26-13-5-6-17-14-18(24)9-11-21(17)26/h2-4,7-12,14-15H,5-6,13H2,1H3/b12-10+
InChIKeyKNDVLKQZFGQHMM-ZRDIBKRKSA-N
MW437.95 g/mol
LogP5.47
Rot. Bonds4

About N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 55610224) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID55610224
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC NameN-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCc3cc(Cl)ccc32)cs1
InChIInChI=1S/C23H20ClN3O2S/c1-16(28)27(20-7-3-2-4-8-20)23-25-19(15-30-23)10-12-22(29)26-13-5-6-17-14-18(24)9-11-21(17)26/h2-4,7-12,14-15H,5-6,13H2,1H3/b12-10+
InChIKeyKNDVLKQZFGQHMM-ZRDIBKRKSA-N
XLogP5.47
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 55610224) is N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCCc3cc(Cl)ccc32)cs1.
What is the InChIKey of N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is KNDVLKQZFGQHMM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-16(28)27(20-7-3-2-4-8-20)23-25-19(15-30-23)10-12-22(29)26-13-5-6-17-14-18(24)9-11-21(17)26/h2-4,7-12,14-15H,5-6,13H2,1H3/b12-10+.
What are the key properties of N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 437.95 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 55610224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).