(2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile

C32H33N3OS — CID 160776201

IUPAC(2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3nsnc23)cc1
InChIInChI=1S/C32H33N3OS/c1-18(2)24-15-28(19(3)4)30(29(16-24)20(5)6)27-13-12-26(31-32(27)35-37-34-31)23-10-8-22(9-11-23)14-25(17-33)21(7)36/h8-16,18-20H,1-7H3/b25-14+
InChIKeyBGKAWRWJSKEYKY-AFUMVMLFSA-N
MW507.70 g/mol
LogP8.89
Rot. Bonds7

About (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile

(2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile (PubChem CID 160776201) has the molecular formula C32H33N3OS and a molecular weight of 507.70 g/mol. Its IUPAC name is (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile.

Molecular Properties

Compound Name(2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile
PubChem CID160776201
Molecular FormulaC32H33N3OS
Molecular Weight507.70 g/mol
Exact Mass507.23
IUPAC Name(2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile
SMILESCC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3nsnc23)cc1
InChIInChI=1S/C32H33N3OS/c1-18(2)24-15-28(19(3)4)30(29(16-24)20(5)6)27-13-12-26(31-32(27)35-37-34-31)23-10-8-22(9-11-23)14-25(17-33)21(7)36/h8-16,18-20H,1-7H3/b25-14+
InChIKeyBGKAWRWJSKEYKY-AFUMVMLFSA-N
XLogP8.89
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 58.89
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

(2E)-2-[[4-[4-[3,5-bis(3,5-dimethylphenyl)-2,4,6-trimethylphenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]-3-oxobutanenitrile
CID 157424302
(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid
CID 155033037
(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid
CID 155033054
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880237
2-[(3-methoxy-1H-indazol-5-yl)methylidene]-3-oxobutanenitrile
CID 70494999
(E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
CID 11853153
2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2790450
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638

Frequently Asked Questions

What is the IUPAC name of (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile?
The IUPAC name of (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile (CID 160776201) is (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile.
What is the SMILES notation for (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile?
The canonical SMILES for (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile is CC(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3nsnc23)cc1.
What is the InChIKey of (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile?
The InChIKey is BGKAWRWJSKEYKY-AFUMVMLFSA-N. The full InChI is InChI=1S/C32H33N3OS/c1-18(2)24-15-28(19(3)4)30(29(16-24)20(5)6)27-13-12-26(31-32(27)35-37-34-31)23-10-8-22(9-11-23)14-25(17-33)21(7)36/h8-16,18-20H,1-7H3/b25-14+.
What are the key properties of (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile?
(2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile has a molecular weight of 507.70 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-oxo-2-[[4-[4-[2,4,6-tri(propan-2-yl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]methylidene]butanenitrile is sourced from PubChem (CID 160776201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).