2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde

C9H8N2OS — CID 82402688

IUPAC2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde
SMILESNCc1nc2cc(C=O)ccc2s1
InChIInChI=1S/C9H8N2OS/c10-4-9-11-7-3-6(5-12)1-2-8(7)13-9/h1-3,5H,4,10H2
InChIKeyNWSDQFACKFPYSH-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.57
Rot. Bonds2

About 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde

2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde (PubChem CID 82402688) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde
PubChem CID82402688
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde
SMILESNCc1nc2cc(C=O)ccc2s1
InChIInChI=1S/C9H8N2OS/c10-4-9-11-7-3-6(5-12)1-2-8(7)13-9/h1-3,5H,4,10H2
InChIKeyNWSDQFACKFPYSH-UHFFFAOYSA-N
XLogP1.57
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025
2-(aminomethyl)-N,N-dimethyl-1,3-benzothiazol-5-amine;hydrochloride
CID 175848519
2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde
CID 59588793
2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde
CID 122424122
(6-bromo-5-methyl-1,3-benzothiazol-2-yl)methanamine
CID 39106445
4-(2-amino-1,3-benzothiazol-5-yl)but-3-enoic acid
CID 170483730
(E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine
CID 117332982
6-(1-benzothiophen-2-yl)pyridine-3-carbaldehyde
CID 147960964
3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal
CID 121277459
3-(5-fluoro-1,3-benzothiazol-2-yl)propan-1-amine
CID 43305639
1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde
CID 104631548
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde?
The IUPAC name of 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde (CID 82402688) is 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde.
What is the SMILES notation for 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde?
The canonical SMILES for 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde is NCc1nc2cc(C=O)ccc2s1.
What is the InChIKey of 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde?
The InChIKey is NWSDQFACKFPYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c10-4-9-11-7-3-6(5-12)1-2-8(7)13-9/h1-3,5H,4,10H2.
What are the key properties of 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde?
2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde has a molecular weight of 192.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde is sourced from PubChem (CID 82402688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).