2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid

C13H8N2O3S2 — CID 137036922

IUPAC2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N=Cc2sc3ccccc3c2O)s1
InChIInChI=1S/C13H8N2O3S2/c16-11-7-3-1-2-4-8(7)19-9(11)5-14-13-15-6-10(20-13)12(17)18/h1-6,16H,(H,17,18)
InChIKeyHCACKKKIKFLYDA-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.51
Rot. Bonds3

About 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid

2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 137036922) has the molecular formula C13H8N2O3S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid
PubChem CID137036922
Molecular FormulaC13H8N2O3S2
Molecular Weight304.35 g/mol
Exact Mass304.00
IUPAC Name2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N=Cc2sc3ccccc3c2O)s1
InChIInChI=1S/C13H8N2O3S2/c16-11-7-3-1-2-4-8(7)19-9(11)5-14-13-15-6-10(20-13)12(17)18/h1-6,16H,(H,17,18)
InChIKeyHCACKKKIKFLYDA-UHFFFAOYSA-N
XLogP3.51
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide
CID 135972868
CID 135972894
CID 135972894
2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1-benzothiophen-3-ol
CID 135421629
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)iminomethyl]-1-benzothiophen-3-ol
CID 137047782
2-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-1-benzothiophen-3-ol
CID 135975994
2-chloro-N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzamide
CID 135576830
2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol
CID 916108
2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid
CID 22350426
2-quinolin-4-yl-1,3-thiazole-5-carboxylic acid
CID 63867793
(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid
CID 12606488
4-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84665318
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid (CID 137036922) is 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N=Cc2sc3ccccc3c2O)s1.
What is the InChIKey of 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HCACKKKIKFLYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S2/c16-11-7-3-1-2-4-8(7)19-9(11)5-14-13-15-6-10(20-13)12(17)18/h1-6,16H,(H,17,18).
What are the key properties of 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid?
2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 137036922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).