(2-chloro-1,3-benzothiazol-4-yl)methanamine

C8H7ClN2S — CID 154208853

IUPAC(2-chloro-1,3-benzothiazol-4-yl)methanamine
SMILESNCc1cccc2sc(Cl)nc12
InChIInChI=1S/C8H7ClN2S/c9-8-11-7-5(4-10)2-1-3-6(7)12-8/h1-3H,4,10H2
InChIKeyIPJWWUKQEODSJW-UHFFFAOYSA-N
MW198.68 g/mol
LogP2.41
Rot. Bonds1

About (2-chloro-1,3-benzothiazol-4-yl)methanamine

(2-chloro-1,3-benzothiazol-4-yl)methanamine (PubChem CID 154208853) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is (2-chloro-1,3-benzothiazol-4-yl)methanamine.

Molecular Properties

Compound Name(2-chloro-1,3-benzothiazol-4-yl)methanamine
PubChem CID154208853
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name(2-chloro-1,3-benzothiazol-4-yl)methanamine
SMILESNCc1cccc2sc(Cl)nc12
InChIInChI=1S/C8H7ClN2S/c9-8-11-7-5(4-10)2-1-3-6(7)12-8/h1-3H,4,10H2
InChIKeyIPJWWUKQEODSJW-UHFFFAOYSA-N
XLogP2.41
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-methylsulfanyl-1,3-benzothiazole
CID 70371093
2-chloro-1,3-benzothiazole-4-sulfonyl chloride
CID 54485520
4-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 53421173
2-chloro-N-methyl-1,3-benzothiazole-4-carboxamide
CID 119090275
[2-(5-chlorothiophen-2-yl)-1H-benzimidazol-4-yl]methanamine
CID 104721055
4-(2-cyclopropyl-1,3-benzothiazol-4-yl)butan-1-amine
CID 117368801
2-(2-bromo-1,3-benzothiazol-4-yl)ethanol
CID 18984453
quinolin-8-ylmethanamine;hydrochloride
CID 50988699
ethane;(3-methyl-2,1-benzoxazol-7-yl)methanamine
CID 176569868
3-(aminomethyl)-2-chloroaniline
CID 69499181
2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine
CID 82167648
1-(4-decyl-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 174110051

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-benzothiazol-4-yl)methanamine?
The IUPAC name of (2-chloro-1,3-benzothiazol-4-yl)methanamine (CID 154208853) is (2-chloro-1,3-benzothiazol-4-yl)methanamine.
What is the SMILES notation for (2-chloro-1,3-benzothiazol-4-yl)methanamine?
The canonical SMILES for (2-chloro-1,3-benzothiazol-4-yl)methanamine is NCc1cccc2sc(Cl)nc12.
What is the InChIKey of (2-chloro-1,3-benzothiazol-4-yl)methanamine?
The InChIKey is IPJWWUKQEODSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S/c9-8-11-7-5(4-10)2-1-3-6(7)12-8/h1-3H,4,10H2.
What are the key properties of (2-chloro-1,3-benzothiazol-4-yl)methanamine?
(2-chloro-1,3-benzothiazol-4-yl)methanamine has a molecular weight of 198.68 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-benzothiazol-4-yl)methanamine is sourced from PubChem (CID 154208853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).