(2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine

C29H46N4O5S3 — CID 90486624

IUPAC(2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\sc2ccc(S(=O)(=O)O)cc2n1C.c1ccncc1
InChIInChI=1S/C24H41N3O5S3.C5H5N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34(28,29)26-25-24-27(2)22-20-21(35(30,31)32)17-18-23(22)33-24;1-2-4-6-5-3-1/h17-18,20,26H,3-16,19H2,1-2H3,(H,30,31,32);1-5H/b25-24-;
InChIKeyQQOOOLDWIDYLBP-BJFQDICYSA-N
MW626.91 g/mol
LogP6.78
Rot. Bonds18

About (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine

(2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine (PubChem CID 90486624) has the molecular formula C29H46N4O5S3 and a molecular weight of 626.91 g/mol. Its IUPAC name is (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine.

Molecular Properties

Compound Name(2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine
PubChem CID90486624
Molecular FormulaC29H46N4O5S3
Molecular Weight626.91 g/mol
Exact Mass626.26
IUPAC Name(2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\sc2ccc(S(=O)(=O)O)cc2n1C.c1ccncc1
InChIInChI=1S/C24H41N3O5S3.C5H5N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34(28,29)26-25-24-27(2)22-20-21(35(30,31)32)17-18-23(22)33-24;1-2-4-6-5-3-1/h17-18,20,26H,3-16,19H2,1-2H3,(H,30,31,32);1-5H/b25-24-;
InChIKeyQQOOOLDWIDYLBP-BJFQDICYSA-N
XLogP6.78
TPSA130.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.91
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid
CID 4128373
(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid
CID 6016846
4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid
CID 5222386
(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid
CID 6027352
(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride
CID 6004599
N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride
CID 51062497
benzenesulfonic acid;nonane
CID 158294552
4-acetyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzenesulfonamide
CID 2369369
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
CID 76869138
N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide
CID 59079299
lithium;hydride;4-methylbenzenesulfonic acid;pyridine
CID 174906944
fluoro undecane-1-sulfonate;pyridine
CID 175161827

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine?
The IUPAC name of (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine (CID 90486624) is (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine.
What is the SMILES notation for (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine?
The canonical SMILES for (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine is CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\sc2ccc(S(=O)(=O)O)cc2n1C.c1ccncc1.
What is the InChIKey of (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine?
The InChIKey is QQOOOLDWIDYLBP-BJFQDICYSA-N. The full InChI is InChI=1S/C24H41N3O5S3.C5H5N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34(28,29)26-25-24-27(2)22-20-21(35(30,31)32)17-18-23(22)33-24;1-2-4-6-5-3-1/h17-18,20,26H,3-16,19H2,1-2H3,(H,30,31,32);1-5H/b25-24-;.
What are the key properties of (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine?
(2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine has a molecular weight of 626.91 g/mol, XLogP of 6.78, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine is sourced from PubChem (CID 90486624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).