(5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H26N2O2S2 — CID 75537977

IUPAC(5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C25H26N2O2S2/c1-17(2)9-8-15-26-20-13-7-6-12-19(20)21(23(26)28)22-24(29)27(25(30)31-22)16-14-18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3/b22-21-
InChIKeyZNUAASNRKCBHME-DQRAZIAOSA-N
MW450.63 g/mol
LogP5.28
Rot. Bonds7

About (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 75537977) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID75537977
Molecular FormulaC25H26N2O2S2
Molecular Weight450.63 g/mol
Exact Mass450.14
IUPAC Name(5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C25H26N2O2S2/c1-17(2)9-8-15-26-20-13-7-6-12-19(20)21(23(26)28)22-24(29)27(25(30)31-22)16-14-18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3/b22-21-
InChIKeyZNUAASNRKCBHME-DQRAZIAOSA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6299887
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
(5Z)-5-(5-bromo-2-oxo-1-propylindol-3-ylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6177287
2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
CID 23917741
2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
CID 3813432
(5E)-5-(1-butyl-2-oxoindol-3-ylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2060114
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
2-[(5Z)-2,4-dioxo-5-[2-oxo-1-(4-phenylbutyl)indol-3-ylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 145432963
(5E)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23861874
6-[(5E)-4-oxo-5-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 44786026
methyl 4-[(5Z)-4-oxo-5-(2-oxo-1-pentylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199166
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6001211

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 75537977) is (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CCCN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZNUAASNRKCBHME-DQRAZIAOSA-N. The full InChI is InChI=1S/C25H26N2O2S2/c1-17(2)9-8-15-26-20-13-7-6-12-19(20)21(23(26)28)22-24(29)27(25(30)31-22)16-14-18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3/b22-21-.
What are the key properties of (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.63 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-(4-methylpentyl)-2-oxoindol-3-ylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 75537977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).