(5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C30H28N2O2S2 — CID 21232878

IUPAC(5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C\C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)C(C)(C)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C30H28N2O2S2/c1-5-31-25-16-11-21(20-9-7-6-8-10-20)19-24(25)30(2,3)27(31)18-17-26-28(33)32(29(35)36-26)22-12-14-23(34-4)15-13-22/h6-19H,5H2,1-4H3/b26-17-,27-18-
InChIKeyVBRMRJAEMPTLEO-HXNKFHKOSA-N
MW512.70 g/mol
LogP7.31
Rot. Bonds5

About (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 21232878) has the molecular formula C30H28N2O2S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID21232878
Molecular FormulaC30H28N2O2S2
Molecular Weight512.70 g/mol
Exact Mass512.16
IUPAC Name(5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C\C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)C(C)(C)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C30H28N2O2S2/c1-5-31-25-16-11-21(20-9-7-6-8-10-20)19-24(25)30(2,3)27(31)18-17-26-28(33)32(29(35)36-26)22-12-14-23(34-4)15-13-22/h6-19H,5H2,1-4H3/b26-17-,27-18-
InChIKeyVBRMRJAEMPTLEO-HXNKFHKOSA-N
XLogP7.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 57.31
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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Related Compounds

5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3096446
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
5-(anthracen-9-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110742
2-[3-ethyl-5-[(2E)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]indene-1,3-dione
CID 129438756
(5Z)-3-ethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-5-[(2Z)-2-(1,3,3-trimethyl-5-phenylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 98071343
5-[3-(furan-2-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753735
ethyl 3-[5-methoxy-2-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-3-yl]propanoate
CID 2857654
3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360445
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2199516
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410381

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 21232878) is (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1/C(=C\C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)C(C)(C)c2cc(-c3ccccc3)ccc21.
What is the InChIKey of (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VBRMRJAEMPTLEO-HXNKFHKOSA-N. The full InChI is InChI=1S/C30H28N2O2S2/c1-5-31-25-16-11-21(20-9-7-6-8-10-20)19-24(25)30(2,3)27(31)18-17-26-28(33)32(29(35)36-26)22-12-14-23(34-4)15-13-22/h6-19H,5H2,1-4H3/b26-17-,27-18-.
What are the key properties of (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.70 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2Z)-2-(1-ethyl-3,3-dimethyl-5-phenylindol-2-ylidene)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 21232878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).