2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol

C18H12BrN3OS — CID 1421884

IUPAC2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol
SMILESOc1nc(Nc2cccc(Br)c2)sc1C=C1C=Nc2ccccc21
InChIInChI=1S/C18H12BrN3OS/c19-12-4-3-5-13(9-12)21-18-22-17(23)16(24-18)8-11-10-20-15-7-2-1-6-14(11)15/h1-10,23H,(H,21,22)
InChIKeyNCVYIAZNHMIDAB-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.61
Rot. Bonds3

About 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol

2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol (PubChem CID 1421884) has the molecular formula C18H12BrN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol
PubChem CID1421884
Molecular FormulaC18H12BrN3OS
Molecular Weight398.29 g/mol
Exact Mass396.99
IUPAC Name2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol
SMILESOc1nc(Nc2cccc(Br)c2)sc1C=C1C=Nc2ccccc21
InChIInChI=1S/C18H12BrN3OS/c19-12-4-3-5-13(9-12)21-18-22-17(23)16(24-18)8-11-10-20-15-7-2-1-6-14(11)15/h1-10,23H,(H,21,22)
InChIKeyNCVYIAZNHMIDAB-UHFFFAOYSA-N
XLogP5.61
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol?
The IUPAC name of 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol (CID 1421884) is 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol.
What is the SMILES notation for 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol?
The canonical SMILES for 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol is Oc1nc(Nc2cccc(Br)c2)sc1C=C1C=Nc2ccccc21.
What is the InChIKey of 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol?
The InChIKey is NCVYIAZNHMIDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS/c19-12-4-3-5-13(9-12)21-18-22-17(23)16(24-18)8-11-10-20-15-7-2-1-6-14(11)15/h1-10,23H,(H,21,22).
What are the key properties of 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol?
2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol has a molecular weight of 398.29 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-5-(indol-3-ylidenemethyl)-1,3-thiazol-4-ol is sourced from PubChem (CID 1421884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).