(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile

C18H15N3OS — CID 936534

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile
SMILESCOc1ccc(C)cc1N/C=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C18H15N3OS/c1-12-7-8-16(22-2)15(9-12)20-11-13(10-19)18-21-14-5-3-4-6-17(14)23-18/h3-9,11,20H,1-2H3/b13-11+
InChIKeyZXKGVSAWJZDKKA-ACCUITESSA-N
MW321.41 g/mol
LogP4.59
Rot. Bonds4

About (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile (PubChem CID 936534) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile
PubChem CID936534
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile
SMILESCOc1ccc(C)cc1N/C=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C18H15N3OS/c1-12-7-8-16(22-2)15(9-12)20-11-13(10-19)18-21-14-5-3-4-6-17(14)23-18/h3-9,11,20H,1-2H3/b13-11+
InChIKeyZXKGVSAWJZDKKA-ACCUITESSA-N
XLogP4.59
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315
2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184
N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
CID 3705544
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 7515504
3-(5-chloro-2-methoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3730153
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile (CID 936534) is (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile is COc1ccc(C)cc1N/C=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile?
The InChIKey is ZXKGVSAWJZDKKA-ACCUITESSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-12-7-8-16(22-2)15(9-12)20-11-13(10-19)18-21-14-5-3-4-6-17(14)23-18/h3-9,11,20H,1-2H3/b13-11+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile has a molecular weight of 321.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 936534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).