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

C14H8N2OS — CID 7441600

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccco1)c1nc2ccccc2s1
InChIInChI=1S/C14H8N2OS/c15-9-10(8-11-4-3-7-17-11)14-16-12-5-1-2-6-13(12)18-14/h1-8H/b10-8-
InChIKeyDBIXCVADFDLNNY-NTMALXAHSA-N
MW252.30 g/mol
LogP3.95
Rot. Bonds2

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile (PubChem CID 7441600) has the molecular formula C14H8N2OS and a molecular weight of 252.30 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
PubChem CID7441600
Molecular FormulaC14H8N2OS
Molecular Weight252.30 g/mol
Exact Mass252.04
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccco1)c1nc2ccccc2s1
InChIInChI=1S/C14H8N2OS/c15-9-10(8-11-4-3-7-17-11)14-16-12-5-1-2-6-13(12)18-14/h1-8H/b10-8-
InChIKeyDBIXCVADFDLNNY-NTMALXAHSA-N
XLogP3.95
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.95
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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Related Compounds

5-(1,3-Benzothiazol-2-yl)furan-2-carbaldehyde
CID 727559
2-(1,3-benzothiazol-2(3H)-ylidene)-3-(2-furyl)-3-oxopropanenitrile
CID 2789038
2-(1,3-Benzothiazol-2-ylthio)-N'-(2-furylmethylene)acetohydrazide
CID 7245203
2-(1,3-Benzothiazol-2-yl)-2-[1-(furan-2-ylmethyl)-2,6-dimethylpyridin-4-ylidene]acetonitrile
CID 2308215
2-[(6-Ethoxy-1,3-benzothiazol-2-yl)thio]-1-(5-methyl-2-thienyl)ethanone
CID 708193
2-(1,3-Benzothiazol-2-ylthio)-3-(2-furyl)acrylonitrile
CID 1242818
2-Benzothiazol-2-yl-3-furan-2-yl-acrylonitrile
CID 5769288
2-(Furan-2-yl)-1,3-benzothiazole
CID 233991
(E)-3-(5-Benzothiazol-2-yl-furan-2-yl)-2-cyano-acrylamide
CID 940742
(E)-3-(5-Benzothiazol-2-yl-furan-2-yl)-2-cyano-N-methyl-acrylamide
CID 946504
N'-{(E)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene}-N,N-diethylbenzene-1,4-diamine
CID 1822224
4-(1,3-Benzothiazol-2-ylsulfanyl)-2-butynyl 2-furoate
CID 1984010

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile (CID 7441600) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile is N#C/C(=C/c1ccco1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile?
The InChIKey is DBIXCVADFDLNNY-NTMALXAHSA-N. The full InChI is InChI=1S/C14H8N2OS/c15-9-10(8-11-4-3-7-17-11)14-16-12-5-1-2-6-13(12)18-14/h1-8H/b10-8-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enenitrile has a molecular weight of 252.30 g/mol, XLogP of 3.95, 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-(furan-2-yl)prop-2-enenitrile is sourced from PubChem (CID 7441600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).