6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid

C31H25Cl2N5O10S4 — CID 163681102

IUPAC6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid
SMILESCc1ccc2nc(-c3cc(Cl)c(/N=N/c4c(C(C)(C)C)[nH]n(-c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5)c4=O)c(Cl)c3)sc2c1S(=O)(=O)O
InChIInChI=1S/C31H25Cl2N5O10S4/c1-14-5-8-22-26(27(14)52(46,47)48)49-29(34-22)16-11-20(32)24(21(33)12-16)35-36-25-28(31(2,3)4)37-38(30(25)39)17-6-7-19-15(9-17)10-18(50(40,41)42)13-23(19)51(43,44)45/h5-13,37H,1-4H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b36-35+
InChIKeyNYNLPOMQISDGDT-ULDVOPSXSA-N
MW826.74 g/mol
LogP7.66
Rot. Bonds7

About 6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid

6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid (PubChem CID 163681102) has the molecular formula C31H25Cl2N5O10S4 and a molecular weight of 826.74 g/mol. Its IUPAC name is 6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid
PubChem CID163681102
Molecular FormulaC31H25Cl2N5O10S4
Molecular Weight826.74 g/mol
Exact Mass824.99
IUPAC Name6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid
SMILESCc1ccc2nc(-c3cc(Cl)c(/N=N/c4c(C(C)(C)C)[nH]n(-c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5)c4=O)c(Cl)c3)sc2c1S(=O)(=O)O
InChIInChI=1S/C31H25Cl2N5O10S4/c1-14-5-8-22-26(27(14)52(46,47)48)49-29(34-22)16-11-20(32)24(21(33)12-16)35-36-25-28(31(2,3)4)37-38(30(25)39)17-6-7-19-15(9-17)10-18(50(40,41)42)13-23(19)51(43,44)45/h5-13,37H,1-4H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b36-35+
InChIKeyNYNLPOMQISDGDT-ULDVOPSXSA-N
XLogP7.66
TPSA238.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.74
LogP ≤ 57.66
H-Bond Donors ≤ 54
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-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid (CID 163681102) is 6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid is Cc1ccc2nc(-c3cc(Cl)c(/N=N/c4c(C(C)(C)C)[nH]n(-c5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5)c4=O)c(Cl)c3)sc2c1S(=O)(=O)O.
What is the InChIKey of 6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid?
The InChIKey is NYNLPOMQISDGDT-ULDVOPSXSA-N. The full InChI is InChI=1S/C31H25Cl2N5O10S4/c1-14-5-8-22-26(27(14)52(46,47)48)49-29(34-22)16-11-20(32)24(21(33)12-16)35-36-25-28(31(2,3)4)37-38(30(25)39)17-6-7-19-15(9-17)10-18(50(40,41)42)13-23(19)51(43,44)45/h5-13,37H,1-4H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b36-35+.
What are the key properties of 6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid?
6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid has a molecular weight of 826.74 g/mol, XLogP of 7.66, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-tert-butyl-4-[[2,6-dichloro-4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 163681102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).