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

C19H13BrN2OS2 — CID 135659420

IUPAC3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC1=Nc2ccccc2/C1=C/c1sc(=S)n(-c2cccc(Br)c2)c1O
InChIInChI=1S/C19H13BrN2OS2/c1-11-15(14-7-2-3-8-16(14)21-11)10-17-18(23)22(19(24)25-17)13-6-4-5-12(20)9-13/h2-10,23H,1H3/b15-10+
InChIKeyWVVNABWRWJELFR-XNTDXEJSSA-N
MW429.36 g/mol
LogP6.38
Rot. Bonds2

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

3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 135659420) has the molecular formula C19H13BrN2OS2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID135659420
Molecular FormulaC19H13BrN2OS2
Molecular Weight429.36 g/mol
Exact Mass427.97
IUPAC Name3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC1=Nc2ccccc2/C1=C/c1sc(=S)n(-c2cccc(Br)c2)c1O
InChIInChI=1S/C19H13BrN2OS2/c1-11-15(14-7-2-3-8-16(14)21-11)10-17-18(23)22(19(24)25-17)13-6-4-5-12(20)9-13/h2-10,23H,1H3/b15-10+
InChIKeyWVVNABWRWJELFR-XNTDXEJSSA-N
XLogP6.38
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (CID 135659420) is 3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is CC1=Nc2ccccc2/C1=C/c1sc(=S)n(-c2cccc(Br)c2)c1O.
What is the InChIKey of 3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is WVVNABWRWJELFR-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H13BrN2OS2/c1-11-15(14-7-2-3-8-16(14)21-11)10-17-18(23)22(19(24)25-17)13-6-4-5-12(20)9-13/h2-10,23H,1H3/b15-10+.
What are the key properties of 3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 429.36 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135659420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).