6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid

C19H16ClN5O9S4 — CID 99711377

IUPAC6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid
SMILESCCS(=O)(=O)c1nc2ccc(/N=N/[C@H]3C(=O)N(c4cc(S(=O)(=O)O)ccc4Cl)N=C3C)c(S(=O)(=O)O)c2s1
InChIInChI=1S/C19H16ClN5O9S4/c1-3-36(27,28)19-21-12-6-7-13(17(16(12)35-19)38(32,33)34)22-23-15-9(2)24-25(18(15)26)14-8-10(37(29,30)31)4-5-11(14)20/h4-8,15H,3H2,1-2H3,(H,29,30,31)(H,32,33,34)/b23-22+/t15-/m1/s1
InChIKeyDINGRJPZHNSXIM-MTLKIYMJSA-N
MW622.08 g/mol
LogP3.11
Rot. Bonds7

About 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid

6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 99711377) has the molecular formula C19H16ClN5O9S4 and a molecular weight of 622.08 g/mol. Its IUPAC name is 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

Compound Name6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid
PubChem CID99711377
Molecular FormulaC19H16ClN5O9S4
Molecular Weight622.08 g/mol
Exact Mass620.95
IUPAC Name6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid
SMILESCCS(=O)(=O)c1nc2ccc(/N=N/[C@H]3C(=O)N(c4cc(S(=O)(=O)O)ccc4Cl)N=C3C)c(S(=O)(=O)O)c2s1
InChIInChI=1S/C19H16ClN5O9S4/c1-3-36(27,28)19-21-12-6-7-13(17(16(12)35-19)38(32,33)34)22-23-15-9(2)24-25(18(15)26)14-8-10(37(29,30)31)4-5-11(14)20/h4-8,15H,3H2,1-2H3,(H,29,30,31)(H,32,33,34)/b23-22+/t15-/m1/s1
InChIKeyDINGRJPZHNSXIM-MTLKIYMJSA-N
XLogP3.11
TPSA213.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid?
The IUPAC name of 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid (CID 99711377) is 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid.
What is the SMILES notation for 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid?
The canonical SMILES for 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid is CCS(=O)(=O)c1nc2ccc(/N=N/[C@H]3C(=O)N(c4cc(S(=O)(=O)O)ccc4Cl)N=C3C)c(S(=O)(=O)O)c2s1.
What is the InChIKey of 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid?
The InChIKey is DINGRJPZHNSXIM-MTLKIYMJSA-N. The full InChI is InChI=1S/C19H16ClN5O9S4/c1-3-36(27,28)19-21-12-6-7-13(17(16(12)35-19)38(32,33)34)22-23-15-9(2)24-25(18(15)26)14-8-10(37(29,30)31)4-5-11(14)20/h4-8,15H,3H2,1-2H3,(H,29,30,31)(H,32,33,34)/b23-22+/t15-/m1/s1.
What are the key properties of 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid?
6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 622.08 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-1-(2-chloro-5-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-ethylsulfonyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 99711377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).