4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile

C11H7N3S — CID 170474983

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile
SMILESN#CCC#Cc1cccc2sc(N)nc12
InChIInChI=1S/C11H7N3S/c12-7-2-1-4-8-5-3-6-9-10(8)14-11(13)15-9/h3,5-6H,2H2,(H2,13,14)
InChIKeyQAEKMJKLBXOYJJ-UHFFFAOYSA-N
MW213.26 g/mol
LogP2.14
Rot. Bonds

About 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile

4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile (PubChem CID 170474983) has the molecular formula C11H7N3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile
PubChem CID170474983
Molecular FormulaC11H7N3S
Molecular Weight213.26 g/mol
Exact Mass213.04
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile
SMILESN#CCC#Cc1cccc2sc(N)nc12
InChIInChI=1S/C11H7N3S/c12-7-2-1-4-8-5-3-6-9-10(8)14-11(13)15-9/h3,5-6H,2H2,(H2,13,14)
InChIKeyQAEKMJKLBXOYJJ-UHFFFAOYSA-N
XLogP2.14
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.14
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 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile (CID 170474983) is 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile is N#CCC#Cc1cccc2sc(N)nc12.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile?
The InChIKey is QAEKMJKLBXOYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3S/c12-7-2-1-4-8-5-3-6-9-10(8)14-11(13)15-9/h3,5-6H,2H2,(H2,13,14).
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile?
4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile has a molecular weight of 213.26 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-4-yl)but-3-ynenitrile is sourced from PubChem (CID 170474983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).