(Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile

C30H33N5OS2 — CID 166664702

IUPAC(Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile
SMILESCCCCCCOc1ccc(/C(C#N)=C/c2cc3sc(/N=N/c4ccc(N(CC)CC)cc4)nc3s2)cc1
InChIInChI=1S/C30H33N5OS2/c1-4-7-8-9-18-36-26-16-10-22(11-17-26)23(21-31)19-27-20-28-29(37-27)32-30(38-28)34-33-24-12-14-25(15-13-24)35(5-2)6-3/h10-17,19-20H,4-9,18H2,1-3H3/b23-19+,34-33+
InChIKeyCRZKVMMGGKOLCE-UGOWPHODSA-N
MW543.76 g/mol
LogP9.64
Rot. Bonds13

About (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile

(Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile (PubChem CID 166664702) has the molecular formula C30H33N5OS2 and a molecular weight of 543.76 g/mol. Its IUPAC name is (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile
PubChem CID166664702
Molecular FormulaC30H33N5OS2
Molecular Weight543.76 g/mol
Exact Mass543.21
IUPAC Name(Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile
SMILESCCCCCCOc1ccc(/C(C#N)=C/c2cc3sc(/N=N/c4ccc(N(CC)CC)cc4)nc3s2)cc1
InChIInChI=1S/C30H33N5OS2/c1-4-7-8-9-18-36-26-16-10-22(11-17-26)23(21-31)19-27-20-28-29(37-27)32-30(38-28)34-33-24-12-14-25(15-13-24)35(5-2)6-3/h10-17,19-20H,4-9,18H2,1-3H3/b23-19+,34-33+
InChIKeyCRZKVMMGGKOLCE-UGOWPHODSA-N
XLogP9.64
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile (CID 166664702) is (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile is CCCCCCOc1ccc(/C(C#N)=C/c2cc3sc(/N=N/c4ccc(N(CC)CC)cc4)nc3s2)cc1.
What is the InChIKey of (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile?
The InChIKey is CRZKVMMGGKOLCE-UGOWPHODSA-N. The full InChI is InChI=1S/C30H33N5OS2/c1-4-7-8-9-18-36-26-16-10-22(11-17-26)23(21-31)19-27-20-28-29(37-27)32-30(38-28)34-33-24-12-14-25(15-13-24)35(5-2)6-3/h10-17,19-20H,4-9,18H2,1-3H3/b23-19+,34-33+.
What are the key properties of (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile?
(Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile has a molecular weight of 543.76 g/mol, XLogP of 9.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 166664702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).