azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid

C31H27N3O4S3 — CID 160777616

IUPACazane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
SMILESCc1ccc(CC(=O)Cc2ccc(-c3nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4s3)cc2)cc1.N
InChIInChI=1S/C31H24N2O4S3.H3N/c1-18-3-6-20(7-4-18)15-24(34)16-21-8-10-22(11-9-21)30-32-25-14-12-23(17-27(25)38-30)31-33-26-13-5-19(2)29(28(26)39-31)40(35,36)37;/h3-14,17H,15-16H2,1-2H3,(H,35,36,37);1H3
InChIKeyUWQVNORUFSRNJT-UHFFFAOYSA-N
MW601.78 g/mol
LogP7.62
Rot. Bonds7

About azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid

azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid (PubChem CID 160777616) has the molecular formula C31H27N3O4S3 and a molecular weight of 601.78 g/mol. Its IUPAC name is azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

Compound Nameazane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
PubChem CID160777616
Molecular FormulaC31H27N3O4S3
Molecular Weight601.78 g/mol
Exact Mass601.12
IUPAC Nameazane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
SMILESCc1ccc(CC(=O)Cc2ccc(-c3nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4s3)cc2)cc1.N
InChIInChI=1S/C31H24N2O4S3.H3N/c1-18-3-6-20(7-4-18)15-24(34)16-21-8-10-22(11-9-21)30-32-25-14-12-23(17-27(25)38-30)31-33-26-13-5-19(2)29(28(26)39-31)40(35,36)37;/h3-14,17H,15-16H2,1-2H3,(H,35,36,37);1H3
InChIKeyUWQVNORUFSRNJT-UHFFFAOYSA-N
XLogP7.62
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 161285985
sodium 6-methyl-2-[2-[4-[[4-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 54599295
6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 53356654
potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
CID 143103567
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
ethane;2-[2-[4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 144551802
2-[2-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
CID 140650082
2-[2-[4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 57351187
2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 101318495
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58143714
sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole
CID 87758869

Frequently Asked Questions

What is the IUPAC name of azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?
The IUPAC name of azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid (CID 160777616) is azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid.
What is the SMILES notation for azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?
The canonical SMILES for azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid is Cc1ccc(CC(=O)Cc2ccc(-c3nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4s3)cc2)cc1.N.
What is the InChIKey of azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?
The InChIKey is UWQVNORUFSRNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O4S3.H3N/c1-18-3-6-20(7-4-18)15-24(34)16-21-8-10-22(11-9-21)30-32-25-14-12-23(17-27(25)38-30)31-33-26-13-5-19(2)29(28(26)39-31)40(35,36)37;/h3-14,17H,15-16H2,1-2H3,(H,35,36,37);1H3.
What are the key properties of azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?
azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 601.78 g/mol, XLogP of 7.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 160777616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).