4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate

C18H20N5O2S- — CID 20846238

IUPAC4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate
SMILESCCN(CCCC(=O)[O-])c1ccc(/N=N/c2snc(C)c2C#N)c(C)c1
InChIInChI=1S/C18H21N5O2S/c1-4-23(9-5-6-17(24)25)14-7-8-16(12(2)10-14)20-21-18-15(11-19)13(3)22-26-18/h7-8,10H,4-6,9H2,1-3H3,(H,24,25)/p-1/b21-20+
InChIKeyQBECUUSZRULQJU-QZQOTICOSA-M
MW370.46 g/mol
LogP3.40
Rot. Bonds8

About 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate

4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate (PubChem CID 20846238) has the molecular formula C18H20N5O2S- and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate.

Molecular Properties

Compound Name4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate
PubChem CID20846238
Molecular FormulaC18H20N5O2S-
Molecular Weight370.46 g/mol
Exact Mass370.13
IUPAC Name4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate
SMILESCCN(CCCC(=O)[O-])c1ccc(/N=N/c2snc(C)c2C#N)c(C)c1
InChIInChI=1S/C18H21N5O2S/c1-4-23(9-5-6-17(24)25)14-7-8-16(12(2)10-14)20-21-18-15(11-19)13(3)22-26-18/h7-8,10H,4-6,9H2,1-3H3,(H,24,25)/p-1/b21-20+
InChIKeyQBECUUSZRULQJU-QZQOTICOSA-M
XLogP3.40
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.40
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': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(diethylamino)phenyl]pentanamide
CID 89099976
N-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
CID 59197134
2-[N-(2-acetyloxyethyl)-4-[[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3-methylanilino]ethyl acetate
CID 165365411
2-[2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethylanilino]ethyl acetate
CID 154510979
4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium
CID 118088169
2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 122674501
2-oxopropyl 3-[4-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanoate
CID 90138070
N-[5-[benzyl(methyl)amino]-2-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]phenyl]acetamide
CID 89099980
2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 122674496
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
CID 89258111
[3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium
CID 118198118

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate?
The IUPAC name of 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate (CID 20846238) is 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate.
What is the SMILES notation for 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate?
The canonical SMILES for 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate is CCN(CCCC(=O)[O-])c1ccc(/N=N/c2snc(C)c2C#N)c(C)c1.
What is the InChIKey of 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate?
The InChIKey is QBECUUSZRULQJU-QZQOTICOSA-M. The full InChI is InChI=1S/C18H21N5O2S/c1-4-23(9-5-6-17(24)25)14-7-8-16(12(2)10-14)20-21-18-15(11-19)13(3)22-26-18/h7-8,10H,4-6,9H2,1-3H3,(H,24,25)/p-1/b21-20+.
What are the key properties of 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate?
4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate has a molecular weight of 370.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate is sourced from PubChem (CID 20846238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).