2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide

C13H10N4OS2 — CID 135972868

IUPAC2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cnc(/N=C/c2sc3ccccc3c2O)s1
InChIInChI=1S/C13H10N4OS2/c14-12(15)10-6-17-13(20-10)16-5-9-11(18)7-3-1-2-4-8(7)19-9/h1-6,18H,(H3,14,15)/b16-5+
InChIKeyQSVUYHIPWIKIOY-FZSIALSZSA-N
MW302.38 g/mol
LogP3.10
Rot. Bonds3

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

2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide (PubChem CID 135972868) has the molecular formula C13H10N4OS2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide
PubChem CID135972868
Molecular FormulaC13H10N4OS2
Molecular Weight302.38 g/mol
Exact Mass302.03
IUPAC Name2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cnc(/N=C/c2sc3ccccc3c2O)s1
InChIInChI=1S/C13H10N4OS2/c14-12(15)10-6-17-13(20-10)16-5-9-11(18)7-3-1-2-4-8(7)19-9/h1-6,18H,(H3,14,15)/b16-5+
InChIKeyQSVUYHIPWIKIOY-FZSIALSZSA-N
XLogP3.10
TPSA95.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid
CID 137036922
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
CID 135972894
CID 135972894
2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol
CID 916108
3-amino-1-benzothiophene-2-carboximidamide
CID 19007369
2-pyridin-3-yl-1,3-thiazole-5-carboximidamide
CID 82422642
2-(benzenesulfonylmethyl)-1,3-thiazole-5-carboximidamide
CID 82423237
1-benzothiophene-3-carboximidamide;hydrate;hydrochloride
CID 2776350
2-chloro-N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzamide
CID 135576830
4-pyridin-3-yl-1-benzothiophene-2-carboximidamide
CID 15230355

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide?
The IUPAC name of 2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide (CID 135972868) is 2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide is [H]/N=C(\N)c1cnc(/N=C/c2sc3ccccc3c2O)s1.
What is the InChIKey of 2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide?
The InChIKey is QSVUYHIPWIKIOY-FZSIALSZSA-N. The full InChI is InChI=1S/C13H10N4OS2/c14-12(15)10-6-17-13(20-10)16-5-9-11(18)7-3-1-2-4-8(7)19-9/h1-6,18H,(H3,14,15)/b16-5+.
What are the key properties of 2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide?
2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide has a molecular weight of 302.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 135972868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).