hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate

C34H31N5O2S2 — CID 170369009

IUPAChexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate
SMILESCCCCCCOC(=O)c1ccc(/C(C#N)=C/c2cc3sc(/N=N/c4ccc(N(C)c5ccccc5)cc4)nc3s2)cc1
InChIInChI=1S/C34H31N5O2S2/c1-3-4-5-9-20-41-33(40)25-14-12-24(13-15-25)26(23-35)21-30-22-31-32(42-30)36-34(43-31)38-37-27-16-18-29(19-17-27)39(2)28-10-7-6-8-11-28/h6-8,10-19,21-22H,3-5,9,20H2,1-2H3/b26-21+,38-37+
InChIKeyAAMHYCYSYHHORZ-OEWCPJONSA-N
MW605.79 g/mol
LogP10.34
Rot. Bonds12

About hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate

hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate (PubChem CID 170369009) has the molecular formula C34H31N5O2S2 and a molecular weight of 605.79 g/mol. Its IUPAC name is hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate.

Molecular Properties

Compound Namehexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate
PubChem CID170369009
Molecular FormulaC34H31N5O2S2
Molecular Weight605.79 g/mol
Exact Mass605.19
IUPAC Namehexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate
SMILESCCCCCCOC(=O)c1ccc(/C(C#N)=C/c2cc3sc(/N=N/c4ccc(N(C)c5ccccc5)cc4)nc3s2)cc1
InChIInChI=1S/C34H31N5O2S2/c1-3-4-5-9-20-41-33(40)25-14-12-24(13-15-25)26(23-35)21-30-22-31-32(42-30)36-34(43-31)38-37-27-16-18-29(19-17-27)39(2)28-10-7-6-8-11-28/h6-8,10-19,21-22H,3-5,9,20H2,1-2H3/b26-21+,38-37+
InChIKeyAAMHYCYSYHHORZ-OEWCPJONSA-N
XLogP10.34
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.79
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile
CID 166664702
butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate
CID 129101773
9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate
CID 169302322
heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
CID 164843023
hexyl benzoate
CID 23235
11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
CID 156628714
9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate
CID 155447991
octyl 4-(benzylideneamino)benzoate
CID 21231557
11-[4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
CID 166512682
1-[4-[[2-[[4-[methyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethanone
CID 129088574
bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
CID 101028822
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate?
The IUPAC name of hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate (CID 170369009) is hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate.
What is the SMILES notation for hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate?
The canonical SMILES for hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate is CCCCCCOC(=O)c1ccc(/C(C#N)=C/c2cc3sc(/N=N/c4ccc(N(C)c5ccccc5)cc4)nc3s2)cc1.
What is the InChIKey of hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate?
The InChIKey is AAMHYCYSYHHORZ-OEWCPJONSA-N. The full InChI is InChI=1S/C34H31N5O2S2/c1-3-4-5-9-20-41-33(40)25-14-12-24(13-15-25)26(23-35)21-30-22-31-32(42-30)36-34(43-31)38-37-27-16-18-29(19-17-27)39(2)28-10-7-6-8-11-28/h6-8,10-19,21-22H,3-5,9,20H2,1-2H3/b26-21+,38-37+.
What are the key properties of hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate?
hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate has a molecular weight of 605.79 g/mol, XLogP of 10.34, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[(Z)-1-cyano-2-[2-[[4-(N-methylanilino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]ethenyl]benzoate is sourced from PubChem (CID 170369009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).