2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile

C26H18N2OS — CID 4133106

IUPAC2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile
SMILESCc1ccc(C2=CC(=C(C#N)c3nc4ccccc4s3)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C26H18N2OS/c1-16-7-10-18(11-8-16)24-14-19(20-13-17(2)9-12-23(20)29-24)21(15-27)26-28-22-5-3-4-6-25(22)30-26/h3-14H,1-2H3
InChIKeyGBBFGTCLFKXRGE-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.78
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile (PubChem CID 4133106) has the molecular formula C26H18N2OS and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile
PubChem CID4133106
Molecular FormulaC26H18N2OS
Molecular Weight406.51 g/mol
Exact Mass406.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile
SMILESCc1ccc(C2=CC(=C(C#N)c3nc4ccccc4s3)c3cc(C)ccc3O2)cc1
InChIInChI=1S/C26H18N2OS/c1-16-7-10-18(11-8-16)24-14-19(20-13-17(2)9-12-23(20)29-24)21(15-27)26-28-22-5-3-4-6-25(22)30-26/h3-14H,1-2H3
InChIKeyGBBFGTCLFKXRGE-UHFFFAOYSA-N
XLogP6.78
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
2-(6-methyl-2-thiophen-2-ylchromen-4-ylidene)propanedinitrile
CID 4780188
(2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile
CID 89333206
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
CID 135469824
4-[(4E)-4-[1,3-benzothiazol-2-yl(cyano)methylidene]-6-phenylthiopyran-2-yl]benzoic acid
CID 143123904
2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-3-hydroxyprop-2-enenitrile
CID 703436
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile
CID 936534
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-pyridin-2-ylprop-2-enenitrile
CID 5124444
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 75409599
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile (CID 4133106) is 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile is Cc1ccc(C2=CC(=C(C#N)c3nc4ccccc4s3)c3cc(C)ccc3O2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile?
The InChIKey is GBBFGTCLFKXRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2OS/c1-16-7-10-18(11-8-16)24-14-19(20-13-17(2)9-12-23(20)29-24)21(15-27)26-28-22-5-3-4-6-25(22)30-26/h3-14H,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile has a molecular weight of 406.51 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile is sourced from PubChem (CID 4133106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).