(5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H26N4OS2 — CID 118712187

IUPAC(5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/N3N=C(c4ccccc4)CC3c3ccc(N(C)C)cc3)SC2=S)cc1
InChIInChI=1S/C28H26N4OS2/c1-19-9-13-23(14-10-19)32-27(33)26(35-28(32)34)18-31-25(21-11-15-22(16-12-21)30(2)3)17-24(29-31)20-7-5-4-6-8-20/h4-16,18,25H,17H2,1-3H3/b26-18-
InChIKeyNJPAJVKXNSLROR-ITYLOYPMSA-N
MW498.68 g/mol
LogP6.12
Rot. Bonds5

About (5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 118712187) has the molecular formula C28H26N4OS2 and a molecular weight of 498.68 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID118712187
Molecular FormulaC28H26N4OS2
Molecular Weight498.68 g/mol
Exact Mass498.15
IUPAC Name(5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/N3N=C(c4ccccc4)CC3c3ccc(N(C)C)cc3)SC2=S)cc1
InChIInChI=1S/C28H26N4OS2/c1-19-9-13-23(14-10-19)32-27(33)26(35-28(32)34)18-31-25(21-11-15-22(16-12-21)30(2)3)17-24(29-31)20-7-5-4-6-8-20/h4-16,18,25H,17H2,1-3H3/b26-18-
InChIKeyNJPAJVKXNSLROR-ITYLOYPMSA-N
XLogP6.12
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 118712187) is (5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/N3N=C(c4ccccc4)CC3c3ccc(N(C)C)cc3)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NJPAJVKXNSLROR-ITYLOYPMSA-N. The full InChI is InChI=1S/C28H26N4OS2/c1-19-9-13-23(14-10-19)32-27(33)26(35-28(32)34)18-31-25(21-11-15-22(16-12-21)30(2)3)17-24(29-31)20-7-5-4-6-8-20/h4-16,18,25H,17H2,1-3H3/b26-18-.
What are the key properties of (5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.68 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 118712187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).