3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione

C21H18N2O4S — CID 22439825

IUPAC3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione
SMILESC=C1C(=O)SC(=O)N1c1cccc2c1ccn2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H18N2O4S/c1-13-20(24)28-21(25)23(13)17-6-4-5-16-15(17)9-10-22(16)12-14-7-8-18(26-2)19(11-14)27-3/h4-11H,1,12H2,2-3H3
InChIKeyBYKDZZWFPIPPPJ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.42
Rot. Bonds5

About 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione

3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione (PubChem CID 22439825) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione
PubChem CID22439825
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione
SMILESC=C1C(=O)SC(=O)N1c1cccc2c1ccn2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H18N2O4S/c1-13-20(24)28-21(25)23(13)17-6-4-5-16-15(17)9-10-22(16)12-14-7-8-18(26-2)19(11-14)27-3/h4-11H,1,12H2,2-3H3
InChIKeyBYKDZZWFPIPPPJ-UHFFFAOYSA-N
XLogP4.42
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione?
The IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione (CID 22439825) is 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione is C=C1C(=O)SC(=O)N1c1cccc2c1ccn2Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione?
The InChIKey is BYKDZZWFPIPPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-13-20(24)28-21(25)23(13)17-6-4-5-16-15(17)9-10-22(16)12-14-7-8-18(26-2)19(11-14)27-3/h4-11H,1,12H2,2-3H3.
What are the key properties of 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione?
3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione has a molecular weight of 394.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 22439825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).