4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde

C12H7NOS2 — CID 116867326

IUPAC4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(-c2csc3ccccc23)cs1
InChIInChI=1S/C12H7NOS2/c14-5-12-13-10(7-16-12)9-6-15-11-4-2-1-3-8(9)11/h1-7H
InChIKeyWQELAUACFDGIRA-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.84
Rot. Bonds2

About 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde

4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde (PubChem CID 116867326) has the molecular formula C12H7NOS2 and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde
PubChem CID116867326
Molecular FormulaC12H7NOS2
Molecular Weight245.33 g/mol
Exact Mass245.00
IUPAC Name4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(-c2csc3ccccc23)cs1
InChIInChI=1S/C12H7NOS2/c14-5-12-13-10(7-16-12)9-6-15-11-4-2-1-3-8(9)11/h1-7H
InChIKeyWQELAUACFDGIRA-UHFFFAOYSA-N
XLogP3.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-1,3-thiazole-2-carbaldehyde
CID 3538814
4-(1-benzothiophen-3-yl)benzaldehyde
CID 3358917
[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methylhydrazine
CID 116970243
4-(1-benzothiophen-3-yl)-1,3-oxazol-2-amine
CID 116832461
3-(1-benzothiophen-3-yl)-5-chloro-1,2,4-oxadiazole
CID 62698853
4-(1-benzothiophen-3-yl)-2-bromo-6-methylpyrimidine
CID 116897334
5-(1-benzothiophen-3-yl)-2-hydroxybenzaldehyde
CID 59599865
4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile
CID 116900915
4-(5-amino-1H-pyrazol-4-yl)-1,3-thiazole-2-carbaldehyde
CID 87898207
2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine
CID 80550933
4-(2-methyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 5236069
3-(1-benzothiophen-3-yl)-5-propan-2-yl-1H-pyrazole
CID 142092132

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde (CID 116867326) is 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde is O=Cc1nc(-c2csc3ccccc23)cs1.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is WQELAUACFDGIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NOS2/c14-5-12-13-10(7-16-12)9-6-15-11-4-2-1-3-8(9)11/h1-7H.
What are the key properties of 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde?
4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 245.33 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 116867326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).