3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol

C38H43ClN6O10S2 — CID 172952009

IUPAC3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol
SMILESCOCCCN(/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2ccccc21.COCCCN/N=C/c1ccc(O)c(OC)c1.O=S1(=O)N=C(Cl)c2ccccc21
InChIInChI=1S/C19H21N3O5S.C12H18N2O3.C7H4ClNO2S/c1-26-11-5-10-22(20-13-14-8-9-16(23)17(12-14)27-2)19-15-6-3-4-7-18(15)28(24,25)21-19;1-16-7-3-6-13-14-9-10-4-5-11(15)12(8-10)17-2;8-7-5-3-1-2-4-6(5)12(10,11)9-7/h3-4,6-9,12-13,23H,5,10-11H2,1-2H3;4-5,8-9,13,15H,3,6-7H2,1-2H3;1-4H/b20-13+;14-9+;
InChIKeyYWFLGVRZOJJTCQ-YMMNUJAHSA-N
MW843.38 g/mol
LogP4.96
Rot. Bonds14

About 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol

3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol (PubChem CID 172952009) has the molecular formula C38H43ClN6O10S2 and a molecular weight of 843.38 g/mol. Its IUPAC name is 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol
PubChem CID172952009
Molecular FormulaC38H43ClN6O10S2
Molecular Weight843.38 g/mol
Exact Mass842.22
IUPAC Name3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol
SMILESCOCCCN(/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2ccccc21.COCCCN/N=C/c1ccc(O)c(OC)c1.O=S1(=O)N=C(Cl)c2ccccc21
InChIInChI=1S/C19H21N3O5S.C12H18N2O3.C7H4ClNO2S/c1-26-11-5-10-22(20-13-14-8-9-16(23)17(12-14)27-2)19-15-6-3-4-7-18(15)28(24,25)21-19;1-16-7-3-6-13-14-9-10-4-5-11(15)12(8-10)17-2;8-7-5-3-1-2-4-6(5)12(10,11)9-7/h3-4,6-9,12-13,23H,5,10-11H2,1-2H3;4-5,8-9,13,15H,3,6-7H2,1-2H3;1-4H/b20-13+;14-9+;
InChIKeyYWFLGVRZOJJTCQ-YMMNUJAHSA-N
XLogP4.96
TPSA210.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.38
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol with MolForge

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Launch Full Analysis

Related Compounds

4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
3-chloro-5,7-dimethoxy-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-hydroxyethyl)hydrazinylidene]methyl]-2-methoxyphenol;4-[(E)-(2-hydroxyethylhydrazinylidene)methyl]-2-methoxyphenol;methane
CID 172922042
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135642975
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-methoxypropyl)oxamide
CID 135756952
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075
5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 136693073
N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine
CID 4022350
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]ethyl benzoate
CID 3686778
2-chloro-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749460
4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol
CID 137211789
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
CID 94849331

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol?
The IUPAC name of 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol (CID 172952009) is 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol?
The canonical SMILES for 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol is COCCCN(/N=C/c1ccc(O)c(OC)c1)C1=NS(=O)(=O)c2ccccc21.COCCCN/N=C/c1ccc(O)c(OC)c1.O=S1(=O)N=C(Cl)c2ccccc21.
What is the InChIKey of 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol?
The InChIKey is YWFLGVRZOJJTCQ-YMMNUJAHSA-N. The full InChI is InChI=1S/C19H21N3O5S.C12H18N2O3.C7H4ClNO2S/c1-26-11-5-10-22(20-13-14-8-9-16(23)17(12-14)27-2)19-15-6-3-4-7-18(15)28(24,25)21-19;1-16-7-3-6-13-14-9-10-4-5-11(15)12(8-10)17-2;8-7-5-3-1-2-4-6(5)12(10,11)9-7/h3-4,6-9,12-13,23H,5,10-11H2,1-2H3;4-5,8-9,13,15H,3,6-7H2,1-2H3;1-4H/b20-13+;14-9+;.
What are the key properties of 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol?
3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol has a molecular weight of 843.38 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 172952009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).