1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate

C13H12ClN6O5S3- — CID 136598739

IUPAC1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate
SMILESCc1nn(C(C)S(=O)[O-])c(N)c1/N=N/c1nc2cc(Cl)c(S(=O)(=O)O)cc2s1
InChIInChI=1S/C13H13ClN6O5S3/c1-5-11(12(15)20(19-5)6(2)27(21)22)17-18-13-16-8-3-7(14)10(28(23,24)25)4-9(8)26-13/h3-4,6H,15H2,1-2H3,(H,21,22)(H,23,24,25)/p-1/b18-17+
InChIKeyZURDYRBBYWFIKT-ISLYRVAYSA-M
MW463.93 g/mol
LogP3.10
Rot. Bonds5

About 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate

1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate (PubChem CID 136598739) has the molecular formula C13H12ClN6O5S3- and a molecular weight of 463.93 g/mol. Its IUPAC name is 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate.

Molecular Properties

Compound Name1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate
PubChem CID136598739
Molecular FormulaC13H12ClN6O5S3-
Molecular Weight463.93 g/mol
Exact Mass462.97
IUPAC Name1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate
SMILESCc1nn(C(C)S(=O)[O-])c(N)c1/N=N/c1nc2cc(Cl)c(S(=O)(=O)O)cc2s1
InChIInChI=1S/C13H13ClN6O5S3/c1-5-11(12(15)20(19-5)6(2)27(21)22)17-18-13-16-8-3-7(14)10(28(23,24)25)4-9(8)26-13/h3-4,6H,15H2,1-2H3,(H,21,22)(H,23,24,25)/p-1/b18-17+
InChIKeyZURDYRBBYWFIKT-ISLYRVAYSA-M
XLogP3.10
TPSA175.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
CID 136593881
2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 136502805
4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
CID 136729284
dilithium;4-[[5-carbamoyl-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2,6-di(propan-2-yl)-4-sulfonatoanilino]-4-methyl-2-pyridinyl]amino]-3,5-di(propan-2-yl)benzenesulfonate
CID 58587488
2-[[6-amino-5-cyano-4-methyl-2-(methylamino)-3-pyridinyl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 89331436
2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
CID 136621253
2-[5-amino-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]pyrazol-1-yl]ethanesulfonic acid
CID 135686926
3-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 136898875
sodium 2-amino-5-chloro-4-sulfophenolate
CID 101305426
N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide
CID 135990041
5-(1,3-benzothiazol-2-yldiazenyl)-6-hydroxynaphthalene-2-sulfonic acid
CID 171384167
3-methyl-4-phenyldiazenyl-1-propan-2-ylpyrazol-5-amine
CID 137207496

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate?
The IUPAC name of 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate (CID 136598739) is 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate.
What is the SMILES notation for 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate?
The canonical SMILES for 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate is Cc1nn(C(C)S(=O)[O-])c(N)c1/N=N/c1nc2cc(Cl)c(S(=O)(=O)O)cc2s1.
What is the InChIKey of 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate?
The InChIKey is ZURDYRBBYWFIKT-ISLYRVAYSA-M. The full InChI is InChI=1S/C13H13ClN6O5S3/c1-5-11(12(15)20(19-5)6(2)27(21)22)17-18-13-16-8-3-7(14)10(28(23,24)25)4-9(8)26-13/h3-4,6H,15H2,1-2H3,(H,21,22)(H,23,24,25)/p-1/b18-17+.
What are the key properties of 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate?
1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate has a molecular weight of 463.93 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-[(5-chloro-6-sulfo-1,3-benzothiazol-2-yl)diazenyl]-3-methylpyrazol-1-yl]ethanesulfinate is sourced from PubChem (CID 136598739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).