3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one

C21H17N3O3S — CID 5117910

IUPAC3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one
SMILESC=CCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)s/c1=N/c1ccc(O)cc1
InChIInChI=1S/C21H17N3O3S/c1-3-10-24-20(27)18(28-21(24)22-13-5-7-14(25)8-6-13)17-15-11-12(2)4-9-16(15)23-19(17)26/h3-9,11,25,27H,1,10H2,2H3/b22-21+
InChIKeyQRBJZMSHQMHNMA-QURGRASLSA-N
MW391.45 g/mol
LogP2.05
Rot. Bonds4

About 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one

3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one (PubChem CID 5117910) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one.

Molecular Properties

Compound Name3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one
PubChem CID5117910
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one
SMILESC=CCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)s/c1=N/c1ccc(O)cc1
InChIInChI=1S/C21H17N3O3S/c1-3-10-24-20(27)18(28-21(24)22-13-5-7-14(25)8-6-13)17-15-11-12(2)4-9-16(15)23-19(17)26/h3-9,11,25,27H,1,10H2,2H3/b22-21+
InChIKeyQRBJZMSHQMHNMA-QURGRASLSA-N
XLogP2.05
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one?
The IUPAC name of 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one (CID 5117910) is 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one.
What is the SMILES notation for 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one?
The canonical SMILES for 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one is C=CCn1c(O)c(C2=c3cc(C)ccc3=NC2=O)s/c1=N/c1ccc(O)cc1.
What is the InChIKey of 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one?
The InChIKey is QRBJZMSHQMHNMA-QURGRASLSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-3-10-24-20(27)18(28-21(24)22-13-5-7-14(25)8-6-13)17-15-11-12(2)4-9-16(15)23-19(17)26/h3-9,11,25,27H,1,10H2,2H3/b22-21+.
What are the key properties of 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one?
3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one has a molecular weight of 391.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazol-5-yl]-5-methylindol-2-one is sourced from PubChem (CID 5117910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).