3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione

C19H12BrClN2OS2 — CID 137068697

IUPAC3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC1=Nc2ccccc2C1=Cc1sc(=S)n(-c2ccc(Br)c(Cl)c2)c1O
InChIInChI=1S/C19H12BrClN2OS2/c1-10-13(12-4-2-3-5-16(12)22-10)9-17-18(24)23(19(25)26-17)11-6-7-14(20)15(21)8-11/h2-9,24H,1H3
InChIKeyCSNQTRVNTVGNRP-UHFFFAOYSA-N
MW463.81 g/mol
LogP7.04
Rot. Bonds2

About 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione

3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 137068697) has the molecular formula C19H12BrClN2OS2 and a molecular weight of 463.81 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID137068697
Molecular FormulaC19H12BrClN2OS2
Molecular Weight463.81 g/mol
Exact Mass461.93
IUPAC Name3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC1=Nc2ccccc2C1=Cc1sc(=S)n(-c2ccc(Br)c(Cl)c2)c1O
InChIInChI=1S/C19H12BrClN2OS2/c1-10-13(12-4-2-3-5-16(12)22-10)9-17-18(24)23(19(25)26-17)11-6-7-14(20)15(21)8-11/h2-9,24H,1H3
InChIKeyCSNQTRVNTVGNRP-UHFFFAOYSA-N
XLogP7.04
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.81
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione with MolForge

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Related Compounds

3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135659420
3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135517592
3-(4-fluorophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135474156
3-(3-fluorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1202043
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532
5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
CID 1328812
3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135489918
3-cyclohexyl-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135719271
3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 135436888
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
5-[(2-methylindol-3-ylidene)methyl]-3-phenyl-2-phenylimino-1,3-thiazol-4-ol
CID 1205499

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (CID 137068697) is 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is CC1=Nc2ccccc2C1=Cc1sc(=S)n(-c2ccc(Br)c(Cl)c2)c1O.
What is the InChIKey of 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is CSNQTRVNTVGNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2OS2/c1-10-13(12-4-2-3-5-16(12)22-10)9-17-18(24)23(19(25)26-17)11-6-7-14(20)15(21)8-11/h2-9,24H,1H3.
What are the key properties of 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 463.81 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 137068697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).