4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde

C11H11NOS — CID 84620576

IUPAC4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde
SMILESCC(C)c1cccc2sc(C=O)nc12
InChIInChI=1S/C11H11NOS/c1-7(2)8-4-3-5-9-11(8)12-10(6-13)14-9/h3-7H,1-2H3
InChIKeyQGOZSCSKSYDGGF-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.23
Rot. Bonds2

About 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde

4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde (PubChem CID 84620576) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde
PubChem CID84620576
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde
SMILESCC(C)c1cccc2sc(C=O)nc12
InChIInChI=1S/C11H11NOS/c1-7(2)8-4-3-5-9-11(8)12-10(6-13)14-9/h3-7H,1-2H3
InChIKeyQGOZSCSKSYDGGF-UHFFFAOYSA-N
XLogP3.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
CID 19850946
2,2-dimethyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938454
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 16938450
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
N'-(4-propan-2-yl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 82191542
N-cyclohexyl-4-propan-2-yl-1,3-benzothiazol-2-amine
CID 82549483
2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid
CID 23179996
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938400
1-cyclopentyl-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121082874
N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939048
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 82191887
1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081370

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde (CID 84620576) is 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde is CC(C)c1cccc2sc(C=O)nc12.
What is the InChIKey of 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is QGOZSCSKSYDGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-7(2)8-4-3-5-9-11(8)12-10(6-13)14-9/h3-7H,1-2H3.
What are the key properties of 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde?
4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 205.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 84620576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).