2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid

C20H15N3O3S — CID 137263314

IUPAC2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid
SMILESCN(c1nc(O)c(/C=C2/C=Nc3ccccc32)s1)c1ccccc1C(=O)O
InChIInChI=1S/C20H15N3O3S/c1-23(16-9-5-3-7-14(16)19(25)26)20-22-18(24)17(27-20)10-12-11-21-15-8-4-2-6-13(12)15/h2-11,24H,1H3,(H,25,26)/b12-10-
InChIKeyMTPMBURNMODKDF-BENRWUELSA-N
MW377.43 g/mol
LogP4.57
Rot. Bonds4

About 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid

2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid (PubChem CID 137263314) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid
PubChem CID137263314
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid
SMILESCN(c1nc(O)c(/C=C2/C=Nc3ccccc32)s1)c1ccccc1C(=O)O
InChIInChI=1S/C20H15N3O3S/c1-23(16-9-5-3-7-14(16)19(25)26)20-22-18(24)17(27-20)10-12-11-21-15-8-4-2-6-13(12)15/h2-11,24H,1H3,(H,25,26)/b12-10-
InChIKeyMTPMBURNMODKDF-BENRWUELSA-N
XLogP4.57
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The IUPAC name of 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid (CID 137263314) is 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid is CN(c1nc(O)c(/C=C2/C=Nc3ccccc32)s1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The InChIKey is MTPMBURNMODKDF-BENRWUELSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-23(16-9-5-3-7-14(16)19(25)26)20-22-18(24)17(27-20)10-12-11-21-15-8-4-2-6-13(12)15/h2-11,24H,1H3,(H,25,26)/b12-10-.
What are the key properties of 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid?
2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid has a molecular weight of 377.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid is sourced from PubChem (CID 137263314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).