(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C27H22ClN3O4S — CID 50740990

About (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 50740990) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 50740990
• Molecular Formula: C27H22ClN3O4S
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.10
• IUPAC Name: (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
• SMILES: COc1ccc(C2=NN(C3=NC(=O)/C(=C/c4cc(Cl)ccc4O)S3)C(c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C27H22ClN3O4S/c1-34-20-8-3-16(4-9-20)22-15-23(17-5-10-21(35-2)11-6-17)31(30-22)27-29-26(33)25(36-27)14-18-13-19(28)7-12-24(18)32/h3-14,23,32H,15H2,1-2H3/b25-14-
• InChIKey: KJBJCWSZWSGOAH-QFEZKATASA-N
• XLogP: 5.88
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 50740990) is (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(C2=NN(C3=NC(=O)/C(=C/c4cc(Cl)ccc4O)S3)C(c3ccc(OC)cc3)C2)cc1.

What is the InChIKey of (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?

The InChIKey is KJBJCWSZWSGOAH-QFEZKATASA-N. The full InChI is InChI=1S/C27H22ClN3O4S/c1-34-20-8-3-16(4-9-20)22-15-23(17-5-10-21(35-2)11-6-17)31(30-22)27-29-26(33)25(36-27)14-18-13-19(28)7-12-24(18)32/h3-14,23,32H,15H2,1-2H3/b25-14-.

What are the key properties of (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?

(5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 520.01 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 50740990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).