2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C19H15N5OS — CID 162528444

IUPAC2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4nc(N)sc4c3)ccc(N)c2C1=O
InChIInChI=1S/C19H15N5OS/c1-10(7-20)8-24-9-13-12(3-4-14(21)17(13)18(24)25)11-2-5-15-16(6-11)26-19(22)23-15/h2-6H,1,8-9,21H2,(H2,22,23)
InChIKeyFJLHHCQMVLHCCW-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.16
Rot. Bonds3

About 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528444) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528444
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4nc(N)sc4c3)ccc(N)c2C1=O
InChIInChI=1S/C19H15N5OS/c1-10(7-20)8-24-9-13-12(3-4-14(21)17(13)18(24)25)11-2-5-15-16(6-11)26-19(22)23-15/h2-6H,1,8-9,21H2,(H2,22,23)
InChIKeyFJLHHCQMVLHCCW-UHFFFAOYSA-N
XLogP3.16
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528444) is 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(-c3ccc4nc(N)sc4c3)ccc(N)c2C1=O.
What is the InChIKey of 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is FJLHHCQMVLHCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-10(7-20)8-24-9-13-12(3-4-14(21)17(13)18(24)25)11-2-5-15-16(6-11)26-19(22)23-15/h2-6H,1,8-9,21H2,(H2,22,23).
What are the key properties of 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 361.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).