3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid

C20H15N5O8S3 — CID 145144484

IUPAC3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
SMILESCc1ccc(-c2nc(N)sc2/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)cc1
InChIInChI=1S/C20H15N5O8S3/c1-10-2-4-11(5-3-10)18-19(34-20(21)22-18)24-23-12-6-14-15(16(7-12)35(28,29)30)8-13(25(26)27)9-17(14)36(31,32)33/h2-9H,1H3,(H2,21,22)(H,28,29,30)(H,31,32,33)/b24-23+
InChIKeyPYCSYSOODVBNDO-WCWDXBQESA-N
MW549.57 g/mol
LogP4.67
Rot. Bonds6

About 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid

3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid (PubChem CID 145144484) has the molecular formula C20H15N5O8S3 and a molecular weight of 549.57 g/mol. Its IUPAC name is 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
PubChem CID145144484
Molecular FormulaC20H15N5O8S3
Molecular Weight549.57 g/mol
Exact Mass549.01
IUPAC Name3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
SMILESCc1ccc(-c2nc(N)sc2/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)cc1
InChIInChI=1S/C20H15N5O8S3/c1-10-2-4-11(5-3-10)18-19(34-20(21)22-18)24-23-12-6-14-15(16(7-12)35(28,29)30)8-13(25(26)27)9-17(14)36(31,32)33/h2-9H,1H3,(H2,21,22)(H,28,29,30)(H,31,32,33)/b24-23+
InChIKeyPYCSYSOODVBNDO-WCWDXBQESA-N
XLogP4.67
TPSA215.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 54.67
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid (CID 145144484) is 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid is Cc1ccc(-c2nc(N)sc2/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)cc1.
What is the InChIKey of 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid?
The InChIKey is PYCSYSOODVBNDO-WCWDXBQESA-N. The full InChI is InChI=1S/C20H15N5O8S3/c1-10-2-4-11(5-3-10)18-19(34-20(21)22-18)24-23-12-6-14-15(16(7-12)35(28,29)30)8-13(25(26)27)9-17(14)36(31,32)33/h2-9H,1H3,(H2,21,22)(H,28,29,30)(H,31,32,33)/b24-23+.
What are the key properties of 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid?
3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid has a molecular weight of 549.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 145144484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).