5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine

C17H13N3S — CID 118334817

IUPAC5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine
SMILESCc1ccc2nc(/C=C/C#Cc3ccc(N)nc3)sc2c1
InChIInChI=1S/C17H13N3S/c1-12-6-8-14-15(10-12)21-17(20-14)5-3-2-4-13-7-9-16(18)19-11-13/h3,5-11H,1H3,(H2,18,19)/b5-3+
InChIKeyKMCUIEMAAMQNIY-HWKANZROSA-N
MW291.38 g/mol
LogP3.65
Rot. Bonds1

About 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine

5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine (PubChem CID 118334817) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine
PubChem CID118334817
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC Name5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine
SMILESCc1ccc2nc(/C=C/C#Cc3ccc(N)nc3)sc2c1
InChIInChI=1S/C17H13N3S/c1-12-6-8-14-15(10-12)21-17(20-14)5-3-2-4-13-7-9-16(18)19-11-13/h3,5-11H,1H3,(H2,18,19)/b5-3+
InChIKeyKMCUIEMAAMQNIY-HWKANZROSA-N
XLogP3.65
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine?
The IUPAC name of 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine (CID 118334817) is 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine.
What is the SMILES notation for 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine?
The canonical SMILES for 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine is Cc1ccc2nc(/C=C/C#Cc3ccc(N)nc3)sc2c1.
What is the InChIKey of 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine?
The InChIKey is KMCUIEMAAMQNIY-HWKANZROSA-N. The full InChI is InChI=1S/C17H13N3S/c1-12-6-8-14-15(10-12)21-17(20-14)5-3-2-4-13-7-9-16(18)19-11-13/h3,5-11H,1H3,(H2,18,19)/b5-3+.
What are the key properties of 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine?
5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine has a molecular weight of 291.38 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine is sourced from PubChem (CID 118334817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).