(E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine

C13H14N2S — CID 117332982

IUPAC(E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine
SMILESNC/C=C/c1ccc2sc(C3CC3)nc2c1
InChIInChI=1S/C13H14N2S/c14-7-1-2-9-3-6-12-11(8-9)15-13(16-12)10-4-5-10/h1-3,6,8,10H,4-5,7,14H2/b2-1+
InChIKeyHPJWYTFTULQDRX-OWOJBTEDSA-N
MW230.34 g/mol
LogP3.15
Rot. Bonds3

About (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine

(E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine (PubChem CID 117332982) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine
PubChem CID117332982
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name(E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine
SMILESNC/C=C/c1ccc2sc(C3CC3)nc2c1
InChIInChI=1S/C13H14N2S/c14-7-1-2-9-3-6-12-11(8-9)15-13(16-12)10-4-5-10/h1-3,6,8,10H,4-5,7,14H2/b2-1+
InChIKeyHPJWYTFTULQDRX-OWOJBTEDSA-N
XLogP3.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine (CID 117332982) is (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine is NC/C=C/c1ccc2sc(C3CC3)nc2c1.
What is the InChIKey of (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine?
The InChIKey is HPJWYTFTULQDRX-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H14N2S/c14-7-1-2-9-3-6-12-11(8-9)15-13(16-12)10-4-5-10/h1-3,6,8,10H,4-5,7,14H2/b2-1+.
What are the key properties of (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine?
(E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine has a molecular weight of 230.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyclopropyl-1,3-benzothiazol-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 117332982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).