1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone

C14H15ClN4O2S — CID 143874215

IUPAC1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(/N=N/c2ccc(N(C)CCCl)cc2O)s1
InChIInChI=1S/C14H15ClN4O2S/c1-9(20)13-8-16-14(22-13)18-17-11-4-3-10(7-12(11)21)19(2)6-5-15/h3-4,7-8,21H,5-6H2,1-2H3/b18-17+
InChIKeyOTEBRUKHBQMMFU-ISLYRVAYSA-N
MW338.82 g/mol
LogP4.14
Rot. Bonds6

About 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone

1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 143874215) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone
PubChem CID143874215
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC Name1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(/N=N/c2ccc(N(C)CCCl)cc2O)s1
InChIInChI=1S/C14H15ClN4O2S/c1-9(20)13-8-16-14(22-13)18-17-11-4-3-10(7-12(11)21)19(2)6-5-15/h3-4,7-8,21H,5-6H2,1-2H3/b18-17+
InChIKeyOTEBRUKHBQMMFU-ISLYRVAYSA-N
XLogP4.14
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[methyl(2-sulfanylethyl)amino]-2-(1,3-thiazol-2-yldiazenyl)phenol
CID 143874335
4-[(5-bromo-1,3-thiazol-2-yl)diazenyl]benzene-1,3-diol
CID 136759465
1-[2-[2-(dimethylamino)ethyl-methylamino]-1,3-thiazol-5-yl]ethanone
CID 63727395
5-(dipropylamino)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol
CID 136648509
1-[2-hydroxy-4-[methyl(pentyl)amino]phenyl]ethanone
CID 79600754
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)diazenyl]-5-(diethylamino)phenol
CID 135829617
1-[2-[methyl(2-pyridin-4-ylethyl)amino]-1,3-thiazol-5-yl]ethanone
CID 62751470
1-[2-hydroxy-4-[5-hydroxypentyl(methyl)amino]phenyl]ethanone
CID 107200376
1-[2-[benzyl(methyl)amino]-1,3-thiazol-5-yl]ethanone
CID 57302328
2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 136797804
N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
CID 163907954
1-[2-(4-ethyl-N-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 55113709

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone (CID 143874215) is 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone is CC(=O)c1cnc(/N=N/c2ccc(N(C)CCCl)cc2O)s1.
What is the InChIKey of 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone?
The InChIKey is OTEBRUKHBQMMFU-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c1-9(20)13-8-16-14(22-13)18-17-11-4-3-10(7-12(11)21)19(2)6-5-15/h3-4,7-8,21H,5-6H2,1-2H3/b18-17+.
What are the key properties of 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone?
1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 338.82 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[2-chloroethyl(methyl)amino]-2-hydroxyphenyl]diazenyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 143874215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).