N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide

C25H16ClN5O4S — CID 136731061

IUPACN-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cc2ccccc2c(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c1O
InChIInChI=1S/C25H16ClN5O4S/c1-13-10-15(26)6-8-20(13)27-24(33)19-11-14-4-2-3-5-17(14)22(23(19)32)28-29-25-18-12-16(31(34)35)7-9-21(18)30-36-25/h2-12,32H,1H3,(H,27,33)/b29-28+
InChIKeyQNUNMEYOXIXRGQ-ZQHSETAFSA-N
MW517.95 g/mol
LogP7.69
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide

N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide (PubChem CID 136731061) has the molecular formula C25H16ClN5O4S and a molecular weight of 517.95 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
PubChem CID136731061
Molecular FormulaC25H16ClN5O4S
Molecular Weight517.95 g/mol
Exact Mass517.06
IUPAC NameN-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1cc2ccccc2c(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c1O
InChIInChI=1S/C25H16ClN5O4S/c1-13-10-15(26)6-8-20(13)27-24(33)19-11-14-4-2-3-5-17(14)22(23(19)32)28-29-25-18-12-16(31(34)35)7-9-21(18)30-36-25/h2-12,32H,1H3,(H,27,33)/b29-28+
InChIKeyQNUNMEYOXIXRGQ-ZQHSETAFSA-N
XLogP7.69
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731060
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
N-(4-chloro-2-methylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963040
4-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 136620067
3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate
CID 5052996
N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide
CID 23737728
N-(4-chloro-2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 2923025
N-(2-chlorophenyl)-3-hydroxy-4-(methyldiazenyl)naphthalene-2-carboxamide
CID 135731643
3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid
CID 136863286
N-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 7914734
3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304849
4-[[2-(dimethylcarbamoyl)-6-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137293468

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide (CID 136731061) is N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2c(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c1O.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide?
The InChIKey is QNUNMEYOXIXRGQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H16ClN5O4S/c1-13-10-15(26)6-8-20(13)27-24(33)19-11-14-4-2-3-5-17(14)22(23(19)32)28-29-25-18-12-16(31(34)35)7-9-21(18)30-36-25/h2-12,32H,1H3,(H,27,33)/b29-28+.
What are the key properties of N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide?
N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide has a molecular weight of 517.95 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 136731061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).