3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one

C21H16Cl2N2O2S — CID 137083608

IUPAC3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
SMILESCCc1cccc2c1N=CC2=Cc1sc(=O)n(Cc2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C21H16Cl2N2O2S/c1-2-12-4-3-5-16-14(10-24-19(12)16)8-18-20(26)25(21(27)28-18)11-13-6-7-15(22)9-17(13)23/h3-10,26H,2,11H2,1H3
InChIKeyGWEPBOCCNHOLSZ-UHFFFAOYSA-N
MW431.34 g/mol
LogP5.79
Rot. Bonds4

About 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one

3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 137083608) has the molecular formula C21H16Cl2N2O2S and a molecular weight of 431.34 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
PubChem CID137083608
Molecular FormulaC21H16Cl2N2O2S
Molecular Weight431.34 g/mol
Exact Mass430.03
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
SMILESCCc1cccc2c1N=CC2=Cc1sc(=O)n(Cc2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C21H16Cl2N2O2S/c1-2-12-4-3-5-16-14(10-24-19(12)16)8-18-20(26)25(21(27)28-18)11-13-6-7-15(22)9-17(13)23/h3-10,26H,2,11H2,1H3
InChIKeyGWEPBOCCNHOLSZ-UHFFFAOYSA-N
XLogP5.79
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one (CID 137083608) is 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one is CCc1cccc2c1N=CC2=Cc1sc(=O)n(Cc2ccc(Cl)cc2Cl)c1O.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one?
The InChIKey is GWEPBOCCNHOLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2S/c1-2-12-4-3-5-16-14(10-24-19(12)16)8-18-20(26)25(21(27)28-18)11-13-6-7-15(22)9-17(13)23/h3-10,26H,2,11H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one?
3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 431.34 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 137083608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).