(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

C18H12Cl2N2O2S — CID 7434169

IUPAC(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1/C(=C(\C#N)C(=O)COc2ccc(Cl)cc2Cl)Sc2ccccc21
InChIInChI=1S/C18H12Cl2N2O2S/c1-22-14-4-2-3-5-17(14)25-18(22)12(9-21)15(23)10-24-16-7-6-11(19)8-13(16)20/h2-8H,10H2,1H3/b18-12-
InChIKeyNGEJKQZXWPZPBE-PDGQHHTCSA-N
MW391.28 g/mol
LogP4.92
Rot. Bonds4

About (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 7434169) has the molecular formula C18H12Cl2N2O2S and a molecular weight of 391.28 g/mol. Its IUPAC name is (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
PubChem CID7434169
Molecular FormulaC18H12Cl2N2O2S
Molecular Weight391.28 g/mol
Exact Mass390.00
IUPAC Name(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1/C(=C(\C#N)C(=O)COc2ccc(Cl)cc2Cl)Sc2ccccc21
InChIInChI=1S/C18H12Cl2N2O2S/c1-22-14-4-2-3-5-17(14)25-18(22)12(9-21)15(23)10-24-16-7-6-11(19)8-13(16)20/h2-8H,10H2,1H3/b18-12-
InChIKeyNGEJKQZXWPZPBE-PDGQHHTCSA-N
XLogP4.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-5-methylphenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 38861336
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4-piperidin-1-ium-1-ylbutanenitrile
CID 9249700
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate
CID 7533377
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
CID 18775966
2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile
CID 4806417
methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
CID 38925247
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile
CID 167921735
N'-[4-(2,4-dichlorophenoxy)butanoyl]phenothiazine-10-carbohydrazide
CID 4928309
4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806370
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-(2,4-dichlorophenoxy)-1-phenothiazin-10-ylpropan-1-one
CID 2898826

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (CID 7434169) is (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is CN1/C(=C(\C#N)C(=O)COc2ccc(Cl)cc2Cl)Sc2ccccc21.
What is the InChIKey of (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is NGEJKQZXWPZPBE-PDGQHHTCSA-N. The full InChI is InChI=1S/C18H12Cl2N2O2S/c1-22-14-4-2-3-5-17(14)25-18(22)12(9-21)15(23)10-24-16-7-6-11(19)8-13(16)20/h2-8H,10H2,1H3/b18-12-.
What are the key properties of (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 391.28 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 7434169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).