(4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one

C30H23ClN3O2S+ — CID 98186076

IUPAC(4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one
SMILESCOc1ccc([C@H]2CC(c3ccc4ccccc4c3)=N/[N+]2=C2\NC(=O)S\C2=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H22ClN3O2S/c1-36-25-14-10-21(11-15-25)27-18-26(23-9-8-20-4-2-3-5-22(20)17-23)33-34(27)29-28(37-30(35)32-29)16-19-6-12-24(31)13-7-19/h2-17,27H,18H2,1H3/p+1/b28-16-/t27-/m1/s1
InChIKeyMMQVLDRWPSJBJJ-XBELVFRGSA-O
MW525.05 g/mol
LogP7.26
Rot. Bonds4

About (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one

(4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one (PubChem CID 98186076) has the molecular formula C30H23ClN3O2S+ and a molecular weight of 525.05 g/mol. Its IUPAC name is (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one
PubChem CID98186076
Molecular FormulaC30H23ClN3O2S+
Molecular Weight525.05 g/mol
Exact Mass524.12
IUPAC Name(4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one
SMILESCOc1ccc([C@H]2CC(c3ccc4ccccc4c3)=N/[N+]2=C2\NC(=O)S\C2=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H22ClN3O2S/c1-36-25-14-10-21(11-15-25)27-18-26(23-9-8-20-4-2-3-5-22(20)17-23)33-34(27)29-28(37-30(35)32-29)16-19-6-12-24(31)13-7-19/h2-17,27H,18H2,1H3/p+1/b28-16-/t27-/m1/s1
InChIKeyMMQVLDRWPSJBJJ-XBELVFRGSA-O
XLogP7.26
TPSA53.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one?
The IUPAC name of (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one (CID 98186076) is (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one?
The canonical SMILES for (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one is COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=N/[N+]2=C2\NC(=O)S\C2=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one?
The InChIKey is MMQVLDRWPSJBJJ-XBELVFRGSA-O. The full InChI is InChI=1S/C30H22ClN3O2S/c1-36-25-14-10-21(11-15-25)27-18-26(23-9-8-20-4-2-3-5-22(20)17-23)33-34(27)29-28(37-30(35)32-29)16-19-6-12-24(31)13-7-19/h2-17,27H,18H2,1H3/p+1/b28-16-/t27-/m1/s1.
What are the key properties of (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one?
(4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one has a molecular weight of 525.05 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5Z)-5-[(4-chlorophenyl)methylidene]-4-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 98186076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).