3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

C19H20N2O2S — CID 5091506

IUPAC3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc3c(s2)CC(C)CC3)cc1OC
InChIInChI=1S/C19H20N2O2S/c1-12-4-6-15-18(8-12)24-19(21-15)14(11-20)9-13-5-7-16(22-2)17(10-13)23-3/h5,7,9-10,12H,4,6,8H2,1-3H3
InChIKeyLCNLTSLTCIGFIT-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.35
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (PubChem CID 5091506) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
PubChem CID5091506
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)c2nc3c(s2)CC(C)CC3)cc1OC
InChIInChI=1S/C19H20N2O2S/c1-12-4-6-15-18(8-12)24-19(21-15)14(11-20)9-13-5-7-16(22-2)17(10-13)23-3/h5,7,9-10,12H,4,6,8H2,1-3H3
InChIKeyLCNLTSLTCIGFIT-UHFFFAOYSA-N
XLogP4.35
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.35
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

(E)-3-(2,5-dimethoxyphenyl)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 7689944
(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6260610
(E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 7741892
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6152922
(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 92967173
(Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 92969026
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6019422
2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 5196235
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
(6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 694098
2-(3,4-dimethoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16911849

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (CID 5091506) is 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is COc1ccc(C=C(C#N)c2nc3c(s2)CC(C)CC3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The InChIKey is LCNLTSLTCIGFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-12-4-6-15-18(8-12)24-19(21-15)14(11-20)9-13-5-7-16(22-2)17(10-13)23-3/h5,7,9-10,12H,4,6,8H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile has a molecular weight of 340.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5091506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).