3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione

C20H14ClFN2OS2 — CID 137140788

IUPAC3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCCc1cccc2c1N=CC2=Cc1sc(=S)n(-c2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C20H14ClFN2OS2/c1-2-11-4-3-5-14-12(10-23-18(11)14)8-17-19(25)24(20(26)27-17)13-6-7-16(22)15(21)9-13/h3-10,25H,2H2,1H3
InChIKeyMXOZIUXQKQSLTB-UHFFFAOYSA-N
MW416.93 g/mol
LogP6.59
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione

3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 137140788) has the molecular formula C20H14ClFN2OS2 and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
PubChem CID137140788
Molecular FormulaC20H14ClFN2OS2
Molecular Weight416.93 g/mol
Exact Mass416.02
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCCc1cccc2c1N=CC2=Cc1sc(=S)n(-c2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C20H14ClFN2OS2/c1-2-11-4-3-5-14-12(10-23-18(11)14)8-17-19(25)24(20(26)27-17)13-6-7-16(22)15(21)9-13/h3-10,25H,2H2,1H3
InChIKeyMXOZIUXQKQSLTB-UHFFFAOYSA-N
XLogP6.59
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 135991435
3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 135504626
3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 3453645
3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 137124501
3-(3,4-dichlorophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 137263324
ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
CID 137266478
N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide
CID 137262737
N-(2,4-difluorophenyl)-2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetamide
CID 4541655
2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid
CID 135995867
3-(4-ethylphenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 137263318
5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 135432816
4-hydroxy-5-(indol-3-ylidenemethyl)-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 1322802

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione (CID 137140788) is 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione is CCc1cccc2c1N=CC2=Cc1sc(=S)n(-c2ccc(F)c(Cl)c2)c1O.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is MXOZIUXQKQSLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2OS2/c1-2-11-4-3-5-14-12(10-23-18(11)14)8-17-19(25)24(20(26)27-17)13-6-7-16(22)15(21)9-13/h3-10,25H,2H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione?
3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 416.93 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 137140788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).