(Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile

C19H12N2OS — CID 1160495

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/C1=Cc2ccccc2OC1)c1nc2ccccc2s1
InChIInChI=1S/C19H12N2OS/c20-11-15(19-21-16-6-2-4-8-18(16)23-19)10-13-9-14-5-1-3-7-17(14)22-12-13/h1-10H,12H2/b15-10-
InChIKeyNISPOKIPCWIZIX-GDNBJRDFSA-N
MW316.39 g/mol
LogP4.68
Rot. Bonds2

About (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile (PubChem CID 1160495) has the molecular formula C19H12N2OS and a molecular weight of 316.39 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile
PubChem CID1160495
Molecular FormulaC19H12N2OS
Molecular Weight316.39 g/mol
Exact Mass316.07
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/C1=Cc2ccccc2OC1)c1nc2ccccc2s1
InChIInChI=1S/C19H12N2OS/c20-11-15(19-21-16-6-2-4-8-18(16)23-19)10-13-9-14-5-1-3-7-17(14)22-12-13/h1-10H,12H2/b15-10-
InChIKeyNISPOKIPCWIZIX-GDNBJRDFSA-N
XLogP4.68
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile (CID 1160495) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile is N#C/C(=C/C1=Cc2ccccc2OC1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile?
The InChIKey is NISPOKIPCWIZIX-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H12N2OS/c20-11-15(19-21-16-6-2-4-8-18(16)23-19)10-13-9-14-5-1-3-7-17(14)22-12-13/h1-10H,12H2/b15-10-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile has a molecular weight of 316.39 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2H-chromen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 1160495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).