(4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one

C23H20ClN3O4S — CID 5345901

IUPAC(4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C23H20ClN3O4S/c1-13-17(9-14-10-19(29-2)21(31-4)20(11-14)30-3)22(28)27(26-13)23-25-18(12-32-23)15-5-7-16(24)8-6-15/h5-12H,1-4H3/b17-9-
InChIKeyYZHJLLZOAWUZLP-MFOYZWKCSA-N
MW469.95 g/mol
LogP5.30
Rot. Bonds6

About (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one

(4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 5345901) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
PubChem CID5345901
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Name(4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C23H20ClN3O4S/c1-13-17(9-14-10-19(29-2)21(31-4)20(11-14)30-3)22(28)27(26-13)23-25-18(12-32-23)15-5-7-16(24)8-6-15/h5-12H,1-4H3/b17-9-
InChIKeyYZHJLLZOAWUZLP-MFOYZWKCSA-N
XLogP5.30
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (CID 5345901) is (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is COc1cc(/C=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc(OC)c1OC.
What is the InChIKey of (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is YZHJLLZOAWUZLP-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-13-17(9-14-10-19(29-2)21(31-4)20(11-14)30-3)22(28)27(26-13)23-25-18(12-32-23)15-5-7-16(24)8-6-15/h5-12H,1-4H3/b17-9-.
What are the key properties of (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
(4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 469.95 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5345901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).