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

C14H8N2OS — CID 21205156

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccoc1)c1nc2ccccc2s1
InChIInChI=1S/C14H8N2OS/c15-8-11(7-10-5-6-17-9-10)14-16-12-3-1-2-4-13(12)18-14/h1-7,9H/b11-7-
InChIKeyYCVYCUGRQXIESK-XFFZJAGNSA-N
MW252.30 g/mol
LogP3.95
Rot. Bonds2

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile (PubChem CID 21205156) 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-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
PubChem CID21205156
Molecular FormulaC14H8N2OS
Molecular Weight252.30 g/mol
Exact Mass252.04
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccoc1)c1nc2ccccc2s1
InChIInChI=1S/C14H8N2OS/c15-8-11(7-10-5-6-17-9-10)14-16-12-3-1-2-4-13(12)18-14/h1-7,9H/b11-7-
InChIKeyYCVYCUGRQXIESK-XFFZJAGNSA-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

(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 6033419
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
2-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 3120750

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile (CID 21205156) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile is N#C/C(=C/c1ccoc1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile?
The InChIKey is YCVYCUGRQXIESK-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H8N2OS/c15-8-11(7-10-5-6-17-9-10)14-16-12-3-1-2-4-13(12)18-14/h1-7,9H/b11-7-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-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-3-yl)prop-2-enenitrile is sourced from PubChem (CID 21205156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).