[2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate

C22H23N3O5S2 — CID 4680207

IUPAC[2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C=NNC(=O)Cc2csc(C)n2)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H23N3O5S2/c1-14-5-6-15(2)21(9-14)32(27,28)30-19-8-7-17(10-20(19)29-4)12-23-25-22(26)11-18-13-31-16(3)24-18/h5-10,12-13H,11H2,1-4H3,(H,25,26)
InChIKeyHQBSQMQGSQSPFS-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.54
Rot. Bonds8

About [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate

[2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 4680207) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID4680207
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name[2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C=NNC(=O)Cc2csc(C)n2)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H23N3O5S2/c1-14-5-6-15(2)21(9-14)32(27,28)30-19-8-7-17(10-20(19)29-4)12-23-25-22(26)11-18-13-31-16(3)24-18/h5-10,12-13H,11H2,1-4H3,(H,25,26)
InChIKeyHQBSQMQGSQSPFS-UHFFFAOYSA-N
XLogP3.54
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6905767
[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4020384
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4843582
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 8826639
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463664
N-[(4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4007901
N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463801
4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 9463629
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 5000162
N-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463624
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8882743
N-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463792

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 4680207) is [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate is COc1cc(C=NNC(=O)Cc2csc(C)n2)ccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is HQBSQMQGSQSPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-14-5-6-15(2)21(9-14)32(27,28)30-19-8-7-17(10-20(19)29-4)12-23-25-22(26)11-18-13-31-16(3)24-18/h5-10,12-13H,11H2,1-4H3,(H,25,26).
What are the key properties of [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?
[2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 473.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 4680207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).