(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid

C38H45N3O2S — CID 155033054

IUPAC(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCC(CC)Cc1cc(CC(CC)CCCC)cc(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)cc3)c3nsnc23)c1
InChIInChI=1S/C38H45N3O2S/c1-5-9-11-26(7-3)19-29-21-30(20-27(8-4)12-10-6-2)24-32(23-29)35-18-17-34(36-37(35)41-44-40-36)31-15-13-28(14-16-31)22-33(25-39)38(42)43/h13-18,21-24,26-27H,5-12,19-20H2,1-4H3,(H,42,43)/b33-22+
InChIKeySZZFNQAEHXBXMN-STKMKYKTSA-N
MW607.86 g/mol
LogP10.53
Rot. Bonds16

About (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 155033054) has the molecular formula C38H45N3O2S and a molecular weight of 607.86 g/mol. Its IUPAC name is (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID155033054
Molecular FormulaC38H45N3O2S
Molecular Weight607.86 g/mol
Exact Mass607.32
IUPAC Name(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCC(CC)Cc1cc(CC(CC)CCCC)cc(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)cc3)c3nsnc23)c1
InChIInChI=1S/C38H45N3O2S/c1-5-9-11-26(7-3)19-29-21-30(20-27(8-4)12-10-6-2)24-32(23-29)35-18-17-34(36-37(35)41-44-40-36)31-15-13-28(14-16-31)22-33(25-39)38(42)43/h13-18,21-24,26-27H,5-12,19-20H2,1-4H3,(H,42,43)/b33-22+
InChIKeySZZFNQAEHXBXMN-STKMKYKTSA-N
XLogP10.53
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.86
LogP ≤ 510.53
H-Bond Donors ≤ 51
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

2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 173098836
(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid
CID 155033037
4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 167359455
(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
2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
CID 132515964
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
CID 139386504
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(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
4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium
CID 67772573
6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122680084
2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
CID 173051232
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid (CID 155033054) is (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid is CCCCC(CC)Cc1cc(CC(CC)CCCC)cc(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)cc3)c3nsnc23)c1.
What is the InChIKey of (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is SZZFNQAEHXBXMN-STKMKYKTSA-N. The full InChI is InChI=1S/C38H45N3O2S/c1-5-9-11-26(7-3)19-29-21-30(20-27(8-4)12-10-6-2)24-32(23-29)35-18-17-34(36-37(35)41-44-40-36)31-15-13-28(14-16-31)22-33(25-39)38(42)43/h13-18,21-24,26-27H,5-12,19-20H2,1-4H3,(H,42,43)/b33-22+.
What are the key properties of (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 607.86 g/mol, XLogP of 10.53, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 155033054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).