1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde

C19H22N2OS2 — CID 88695216

IUPAC1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde
SMILESCCN(CCS)c1ccc(C=O)c(C)c1.c1ccc2scnc2c1
InChIInChI=1S/C12H17NOS.C7H5NS/c1-3-13(6-7-15)12-5-4-11(9-14)10(2)8-12;1-2-4-7-6(3-1)8-5-9-7/h4-5,8-9,15H,3,6-7H2,1-2H3;1-5H
InChIKeySXCZSHFHJQQXAA-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.86
Rot. Bonds5

About 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde

1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde (PubChem CID 88695216) has the molecular formula C19H22N2OS2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde.

Molecular Properties

Compound Name1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde
PubChem CID88695216
Molecular FormulaC19H22N2OS2
Molecular Weight358.53 g/mol
Exact Mass358.12
IUPAC Name1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde
SMILESCCN(CCS)c1ccc(C=O)c(C)c1.c1ccc2scnc2c1
InChIInChI=1S/C12H17NOS.C7H5NS/c1-3-13(6-7-15)12-5-4-11(9-14)10(2)8-12;1-2-4-7-6(3-1)8-5-9-7/h4-5,8-9,15H,3,6-7H2,1-2H3;1-5H
InChIKeySXCZSHFHJQQXAA-UHFFFAOYSA-N
XLogP4.86
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(dipropylamino)-2-methylbenzaldehyde
CID 14848763
N,N-diethyl-1,3-benzothiazol-6-amine
CID 12675901
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzaldehyde
CID 62135933
4-[bis(2-ethoxyethyl)amino]-2-methylbenzaldehyde
CID 82951514
1,3-benzothiazole;2-sulfanylethanol
CID 175101345
4-(N-ethylanilino)-2-methylbenzaldehyde
CID 62135921
CID 131664049
CID 131664049
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
CID 17422398
2-(N-ethyl-4-formyl-3-methylanilino)-N,N-dimethylacetamide
CID 62134065
1,3-benzothiazole;ethane-1,2-diol
CID 158729735
1,3-benzothiazole;trihydrochloride
CID 162189976
octakis(1,3-benzothiazole);sulfane
CID 173324926

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde?
The IUPAC name of 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde (CID 88695216) is 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde.
What is the SMILES notation for 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde?
The canonical SMILES for 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde is CCN(CCS)c1ccc(C=O)c(C)c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde?
The InChIKey is SXCZSHFHJQQXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS.C7H5NS/c1-3-13(6-7-15)12-5-4-11(9-14)10(2)8-12;1-2-4-7-6(3-1)8-5-9-7/h4-5,8-9,15H,3,6-7H2,1-2H3;1-5H.
What are the key properties of 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde?
1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde has a molecular weight of 358.53 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;4-[ethyl(2-sulfanylethyl)amino]-2-methylbenzaldehyde is sourced from PubChem (CID 88695216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).