9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate

C31H38N6O3S2 — CID 169302322

IUPAC9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate
SMILESCCC(=O)OCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(C)C)cc4)nc3s2)cc1
InChIInChI=1S/C31H38N6O3S2/c1-4-29(38)40-21-11-9-7-5-6-8-10-20-39-26-18-14-24(15-19-26)33-35-28-22-27-30(42-28)32-31(41-27)36-34-23-12-16-25(17-13-23)37(2)3/h12-19,22H,4-11,20-21H2,1-3H3/b35-33+,36-34+
InChIKeyAOCJVAPHBWSSGM-LBYUQGKWSA-N
MW606.82 g/mol
LogP10.32
Rot. Bonds17

About 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate

9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate (PubChem CID 169302322) has the molecular formula C31H38N6O3S2 and a molecular weight of 606.82 g/mol. Its IUPAC name is 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate.

Molecular Properties

Compound Name9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate
PubChem CID169302322
Molecular FormulaC31H38N6O3S2
Molecular Weight606.82 g/mol
Exact Mass606.24
IUPAC Name9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate
SMILESCCC(=O)OCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(C)C)cc4)nc3s2)cc1
InChIInChI=1S/C31H38N6O3S2/c1-4-29(38)40-21-11-9-7-5-6-8-10-20-39-26-18-14-24(15-19-26)33-35-28-22-27-30(42-28)32-31(41-27)36-34-23-12-16-25(17-13-23)37(2)3/h12-19,22H,4-11,20-21H2,1-3H3/b35-33+,36-34+
InChIKeyAOCJVAPHBWSSGM-LBYUQGKWSA-N
XLogP10.32
TPSA101.10 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.82
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate?
The IUPAC name of 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate (CID 169302322) is 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate.
What is the SMILES notation for 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate?
The canonical SMILES for 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate is CCC(=O)OCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(C)C)cc4)nc3s2)cc1.
What is the InChIKey of 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate?
The InChIKey is AOCJVAPHBWSSGM-LBYUQGKWSA-N. The full InChI is InChI=1S/C31H38N6O3S2/c1-4-29(38)40-21-11-9-7-5-6-8-10-20-39-26-18-14-24(15-19-26)33-35-28-22-27-30(42-28)32-31(41-27)36-34-23-12-16-25(17-13-23)37(2)3/h12-19,22H,4-11,20-21H2,1-3H3/b35-33+,36-34+.
What are the key properties of 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate?
9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate has a molecular weight of 606.82 g/mol, XLogP of 10.32, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate is sourced from PubChem (CID 169302322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).