(E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine

C11H12N2S — CID 117292867

IUPAC(E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine
SMILESCc1nsc2cc(/C=C/CN)ccc12
InChIInChI=1S/C11H12N2S/c1-8-10-5-4-9(3-2-6-12)7-11(10)14-13-8/h2-5,7H,6,12H2,1H3/b3-2+
InChIKeyMUFQFCKUBLAZJA-NSCUHMNNSA-N
MW204.30 g/mol
LogP2.58
Rot. Bonds2

About (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine

(E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine (PubChem CID 117292867) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine
PubChem CID117292867
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name(E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine
SMILESCc1nsc2cc(/C=C/CN)ccc12
InChIInChI=1S/C11H12N2S/c1-8-10-5-4-9(3-2-6-12)7-11(10)14-13-8/h2-5,7H,6,12H2,1H3/b3-2+
InChIKeyMUFQFCKUBLAZJA-NSCUHMNNSA-N
XLogP2.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-Phenyl-1,2-benzisothiazole
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(3-Phenyl-1,2-thiazol-5-yl)methanamine
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(3-Methyl-1,2-thiazol-5-yl)-(4-propan-2-ylphenyl)methanamine
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N,N-Dimethylamino-3-phenyl-3-(1,2-benzisothiazol-3-yl)propylamine
CID 158572
3-[4-(Trifluoromethyl)phenyl]-1,2-benzothiazole
CID 76546011
2-(1,2-Benzothiazol-3-yl)ethan-1-amine
CID 10375969
(1,2-Benzothiazol-3-yl)methanamine hydrochloride
CID 122156687
5-Amino-3-methyl-1,2-benzisothiazole
CID 1501869
3-Ethenyl-1,2-benzothiazole
CID 12581445

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine (CID 117292867) is (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine is Cc1nsc2cc(/C=C/CN)ccc12.
What is the InChIKey of (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine?
The InChIKey is MUFQFCKUBLAZJA-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12N2S/c1-8-10-5-4-9(3-2-6-12)7-11(10)14-13-8/h2-5,7H,6,12H2,1H3/b3-2+.
What are the key properties of (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine?
(E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine has a molecular weight of 204.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-1,2-benzothiazol-6-yl)prop-2-en-1-amine is sourced from PubChem (CID 117292867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).