4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one

C20H20ClNO3S — CID 89013995

IUPAC4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one
SMILESC=C1OC(C)(C)C(OC)=C(c2nc(-c3ccc(Cl)cc3)sc2CC)C1=O
InChIInChI=1S/C20H20ClNO3S/c1-6-14-16(22-19(26-14)12-7-9-13(21)10-8-12)15-17(23)11(2)25-20(3,4)18(15)24-5/h7-10H,2,6H2,1,3-5H3
InChIKeyAXQVNEUYKYGKNM-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.28
Rot. Bonds4

About 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one

4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one (PubChem CID 89013995) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one
PubChem CID89013995
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one
SMILESC=C1OC(C)(C)C(OC)=C(c2nc(-c3ccc(Cl)cc3)sc2CC)C1=O
InChIInChI=1S/C20H20ClNO3S/c1-6-14-16(22-19(26-14)12-7-9-13(21)10-8-12)15-17(23)11(2)25-20(3,4)18(15)24-5/h7-10H,2,6H2,1,3-5H3
InChIKeyAXQVNEUYKYGKNM-UHFFFAOYSA-N
XLogP5.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.28
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 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one?
The IUPAC name of 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one (CID 89013995) is 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one is C=C1OC(C)(C)C(OC)=C(c2nc(-c3ccc(Cl)cc3)sc2CC)C1=O.
What is the InChIKey of 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one?
The InChIKey is AXQVNEUYKYGKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-6-14-16(22-19(26-14)12-7-9-13(21)10-8-12)15-17(23)11(2)25-20(3,4)18(15)24-5/h7-10H,2,6H2,1,3-5H3.
What are the key properties of 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one?
4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one has a molecular weight of 389.90 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-5-methoxy-6,6-dimethyl-2-methylidenepyran-3-one is sourced from PubChem (CID 89013995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).