5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H22ClN3O2S2 — CID 4141021

IUPAC5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN(CC=C)CN1C(=O)C(=C2SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C25H22ClN3O2S2/c1-4-12-27(13-5-2)15-28-20-9-7-6-8-18(20)21(23(28)30)22-24(31)29(25(32)33-22)17-11-10-16(3)19(26)14-17/h4-11,14H,1-2,12-13,15H2,3H3
InChIKeyWRSFDDYDEPSUAM-UHFFFAOYSA-N
MW496.06 g/mol
LogP5.40
Rot. Bonds7

About 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4141021) has the molecular formula C25H22ClN3O2S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4141021
Molecular FormulaC25H22ClN3O2S2
Molecular Weight496.06 g/mol
Exact Mass495.08
IUPAC Name5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN(CC=C)CN1C(=O)C(=C2SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21
InChIInChI=1S/C25H22ClN3O2S2/c1-4-12-27(13-5-2)15-28-20-9-7-6-8-18(20)21(23(28)30)22-24(31)29(25(32)33-22)17-11-10-16(3)19(26)14-17/h4-11,14H,1-2,12-13,15H2,3H3
InChIKeyWRSFDDYDEPSUAM-UHFFFAOYSA-N
XLogP5.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5155956
3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4267809
5-[1-(diethylaminomethyl)-2-oxoindol-3-ylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4281915
5-[1-(diethylaminomethyl)-2-oxoindol-3-ylidene]-3-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048326
3-(3-chlorophenyl)-5-(1-hexyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3739906
3-(4-chlorophenyl)-5-[1-(morpholin-4-ylmethyl)-2-oxoindol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3505302
(5Z)-5-(1-heptyl-2-oxoindol-3-ylidene)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19165116
methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 19168275
3-(2,5-dimethoxyphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214770
2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5499479
2-[(3Z)-3-[3-(2,6-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 18838982
(5Z)-3-(4-methoxyphenyl)-5-[2-oxo-1-(piperidin-1-ylmethyl)indol-3-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6274587

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4141021) is 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN(CC=C)CN1C(=O)C(=C2SC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21.
What is the InChIKey of 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WRSFDDYDEPSUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2/c1-4-12-27(13-5-2)15-28-20-9-7-6-8-18(20)21(23(28)30)22-24(31)29(25(32)33-22)17-11-10-16(3)19(26)14-17/h4-11,14H,1-2,12-13,15H2,3H3.
What are the key properties of 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.06 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[bis(prop-2-enyl)amino]methyl]-2-oxoindol-3-ylidene]-3-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4141021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).