2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile

C19H16N2O2S — CID 3469156

IUPAC2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C19H16N2O2S/c1-3-23-17-11-13(8-9-16(17)22-2)10-14(12-20)19-21-15-6-4-5-7-18(15)24-19/h4-11H,3H2,1-2H3
InChIKeyCDUHYRWAYDGCPH-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.77
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 3469156) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
PubChem CID3469156
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2nc3ccccc3s2)ccc1OC
InChIInChI=1S/C19H16N2O2S/c1-3-23-17-11-13(8-9-16(17)22-2)10-14(12-20)19-21-15-6-4-5-7-18(15)24-19/h4-11H,3H2,1-2H3
InChIKeyCDUHYRWAYDGCPH-UHFFFAOYSA-N
XLogP4.77
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 110532944
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 20998227
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 42335660
2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 4679244
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile (CID 3469156) is 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2nc3ccccc3s2)ccc1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is CDUHYRWAYDGCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-3-23-17-11-13(8-9-16(17)22-2)10-14(12-20)19-21-15-6-4-5-7-18(15)24-19/h4-11H,3H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 336.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3469156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).