2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione

C19H14ClNO3S — CID 89013900

IUPAC2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione
SMILESC=C1C(=O)C(=C)C(=O)C(c2nc(-c3ccc(Cl)cc3C)sc2C)C1=O
InChIInChI=1S/C19H14ClNO3S/c1-8-7-12(20)5-6-13(8)19-21-15(11(4)25-19)14-17(23)9(2)16(22)10(3)18(14)24/h5-7,14H,2-3H2,1,4H3
InChIKeyWDGCHNXRVQCHHJ-UHFFFAOYSA-N
MW371.85 g/mol
LogP4.00
Rot. Bonds2

About 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione

2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione (PubChem CID 89013900) has the molecular formula C19H14ClNO3S and a molecular weight of 371.85 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione
PubChem CID89013900
Molecular FormulaC19H14ClNO3S
Molecular Weight371.85 g/mol
Exact Mass371.04
IUPAC Name2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione
SMILESC=C1C(=O)C(=C)C(=O)C(c2nc(-c3ccc(Cl)cc3C)sc2C)C1=O
InChIInChI=1S/C19H14ClNO3S/c1-8-7-12(20)5-6-13(8)19-21-15(11(4)25-19)14-17(23)9(2)16(22)10(3)18(14)24/h5-7,14H,2-3H2,1,4H3
InChIKeyWDGCHNXRVQCHHJ-UHFFFAOYSA-N
XLogP4.00
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione?
The IUPAC name of 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione (CID 89013900) is 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione.
What is the SMILES notation for 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione?
The canonical SMILES for 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione is C=C1C(=O)C(=C)C(=O)C(c2nc(-c3ccc(Cl)cc3C)sc2C)C1=O.
What is the InChIKey of 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione?
The InChIKey is WDGCHNXRVQCHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S/c1-8-7-12(20)5-6-13(8)19-21-15(11(4)25-19)14-17(23)9(2)16(22)10(3)18(14)24/h5-7,14H,2-3H2,1,4H3.
What are the key properties of 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione?
2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione has a molecular weight of 371.85 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,3-thiazol-4-yl]-4,6-dimethylidenecyclohexane-1,3,5-trione is sourced from PubChem (CID 89013900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).