[2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate

C21H14ClN3O2S — CID 171714712

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate
SMILESCc1ccc2nc(/N=N/c3ccccc3OC(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C21H14ClN3O2S/c1-13-6-11-17-19(12-13)28-21(23-17)25-24-16-4-2-3-5-18(16)27-20(26)14-7-9-15(22)10-8-14/h2-12H,1H3/b25-24+
InChIKeyNSCJNHSCKNPMES-OCOZRVBESA-N
MW407.88 g/mol
LogP6.89
Rot. Bonds4

About [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate

[2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate (PubChem CID 171714712) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate
PubChem CID171714712
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate
SMILESCc1ccc2nc(/N=N/c3ccccc3OC(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C21H14ClN3O2S/c1-13-6-11-17-19(12-13)28-21(23-17)25-24-16-4-2-3-5-18(16)27-20(26)14-7-9-15(22)10-8-14/h2-12H,1H3/b25-24+
InChIKeyNSCJNHSCKNPMES-OCOZRVBESA-N
XLogP6.89
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6-fluoro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl] 4-methoxybenzoate
CID 102448930
4-butoxy-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-ol
CID 136846941
(2-methylphenyl) 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
CID 3648252
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
tris(4-methyl-2-phenyldiazenylphenyl) benzene-1,3,5-tricarboxylate
CID 59757248
(6-methyl-1,3-benzothiazol-2-yl)-phenylmethanone
CID 83393015
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228
(3S)-2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2422999
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 91716480
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid
CID 102122000

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate (CID 171714712) is [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate is Cc1ccc2nc(/N=N/c3ccccc3OC(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate?
The InChIKey is NSCJNHSCKNPMES-OCOZRVBESA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c1-13-6-11-17-19(12-13)28-21(23-17)25-24-16-4-2-3-5-18(16)27-20(26)14-7-9-15(22)10-8-14/h2-12H,1H3/b25-24+.
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate has a molecular weight of 407.88 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 171714712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).