(5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H18ClN3OS2 — CID 118712179

IUPAC(5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C24H18ClN3OS2/c1-27-23(29)22(31-24(27)30)14-28-21(16-8-10-19(25)11-9-16)13-20(26-28)18-7-6-15-4-2-3-5-17(15)12-18/h2-12,14,21H,13H2,1H3/b22-14-
InChIKeySICKZOLXXYUSJZ-HMAPJEAMSA-N
MW464.02 g/mol
LogP5.98
Rot. Bonds3

About (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 118712179) has the molecular formula C24H18ClN3OS2 and a molecular weight of 464.02 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID118712179
Molecular FormulaC24H18ClN3OS2
Molecular Weight464.02 g/mol
Exact Mass463.06
IUPAC Name(5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C24H18ClN3OS2/c1-27-23(29)22(31-24(27)30)14-28-21(16-8-10-19(25)11-9-16)13-20(26-28)18-7-6-15-4-2-3-5-17(15)12-18/h2-12,14,21H,13H2,1H3/b22-14-
InChIKeySICKZOLXXYUSJZ-HMAPJEAMSA-N
XLogP5.98
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.02
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 118712179) is (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)SC1=S.
What is the InChIKey of (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SICKZOLXXYUSJZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H18ClN3OS2/c1-27-23(29)22(31-24(27)30)14-28-21(16-8-10-19(25)11-9-16)13-20(26-28)18-7-6-15-4-2-3-5-17(15)12-18/h2-12,14,21H,13H2,1H3/b22-14-.
What are the key properties of (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.02 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 118712179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).