3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C27H20N2O2S — CID 4829307

IUPAC3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccc4c(c3)Cc3ccccc3-4)cs2)c(OC)c1
InChIInChI=1S/C27H20N2O2S/c1-30-22-9-7-19(26(14-22)31-2)13-21(15-28)27-29-25(16-32-27)18-8-10-24-20(12-18)11-17-5-3-4-6-23(17)24/h3-10,12-14,16H,11H2,1-2H3
InChIKeyOYEVGEKTUKAJGF-UHFFFAOYSA-N
MW436.54 g/mol
LogP6.46
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4829307) has the molecular formula C27H20N2O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID4829307
Molecular FormulaC27H20N2O2S
Molecular Weight436.54 g/mol
Exact Mass436.12
IUPAC Name3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc(-c3ccc4c(c3)Cc3ccccc3-4)cs2)c(OC)c1
InChIInChI=1S/C27H20N2O2S/c1-30-22-9-7-19(26(14-22)31-2)13-21(15-28)27-29-25(16-32-27)18-8-10-24-20(12-18)11-17-5-3-4-6-23(17)24/h3-10,12-14,16H,11H2,1-2H3
InChIKeyOYEVGEKTUKAJGF-UHFFFAOYSA-N
XLogP6.46
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 56.46
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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 4311640
3-(2,4-dimethoxyphenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3533411
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 20994922
(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5335420
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
3-(2,3-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4148338
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558343
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 5334014
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 7121287

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4829307) is 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(C=C(C#N)c2nc(-c3ccc4c(c3)Cc3ccccc3-4)cs2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is OYEVGEKTUKAJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2S/c1-30-22-9-7-19(26(14-22)31-2)13-21(15-28)27-29-25(16-32-27)18-8-10-24-20(12-18)11-17-5-3-4-6-23(17)24/h3-10,12-14,16H,11H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 436.54 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-2-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4829307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).