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

C39H47ClN6O14S2 — CID 172922042

IUPAC3-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
SMILESC.COc1cc(/C=N/NCCO)ccc1O.COc1cc(OC)c2c(c1)C(Cl)=NS2(=O)=O.COc1cc(OC)c2c(c1)C(N(CCO)/N=C/c1ccc(O)c(OC)c1)=NS2(=O)=O
InChIInChI=1S/C19H21N3O7S.C10H14N2O3.C9H8ClNO4S.CH4/c1-27-13-9-14-18(17(10-13)29-3)30(25,26)21-19(14)22(6-7-23)20-11-12-4-5-15(24)16(8-12)28-2;1-15-10-6-8(2-3-9(10)14)7-12-11-4-5-13;1-14-5-3-6-8(7(4-5)15-2)16(12,13)11-9(6)10;/h4-5,8-11,23-24H,6-7H2,1-3H3;2-3,6-7,11,13-14H,4-5H2,1H3;3-4H,1-2H3;1H4/b20-11+;12-7+;;
InChIKeyBDPXTHZXDDPJJL-XYOFGUKZSA-N
MW923.42 g/mol
LogP3.54
Rot. Bonds14

About 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

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 (PubChem CID 172922042) has the molecular formula C39H47ClN6O14S2 and a molecular weight of 923.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID172922042
Molecular FormulaC39H47ClN6O14S2
Molecular Weight923.42 g/mol
Exact Mass922.23
IUPAC Name3-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
SMILESC.COc1cc(/C=N/NCCO)ccc1O.COc1cc(OC)c2c(c1)C(Cl)=NS2(=O)=O.COc1cc(OC)c2c(c1)C(N(CCO)/N=C/c1ccc(O)c(OC)c1)=NS2(=O)=O
InChIInChI=1S/C19H21N3O7S.C10H14N2O3.C9H8ClNO4S.CH4/c1-27-13-9-14-18(17(10-13)29-3)30(25,26)21-19(14)22(6-7-23)20-11-12-4-5-15(24)16(8-12)28-2;1-15-10-6-8(2-3-9(10)14)7-12-11-4-5-13;1-14-5-3-6-8(7(4-5)15-2)16(12,13)11-9(6)10;/h4-5,8-11,23-24H,6-7H2,1-3H3;2-3,6-7,11,13-14H,4-5H2,1H3;3-4H,1-2H3;1H4/b20-11+;12-7+;;
InChIKeyBDPXTHZXDDPJJL-XYOFGUKZSA-N
XLogP3.54
TPSA269.29 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.42
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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'}

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Related Compounds

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
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
4-[(E)-[[1-(5,7-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2-methoxyethyl]hydrazinylidene]methyl]-2-methoxyphenol
CID 137211789
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
2-methoxy-4-[(Z)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 136853833
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135795952
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135717336
3-[(2E)-2-[(3-methoxy-4-nitrosophenyl)methylidene]hydrazinyl]propan-1-ol
CID 145294723
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COc1cc(/C=N/NCCO)ccc1O.COc1cc(OC)c2c(c1)C(Cl)=NS2(=O)=O.COc1cc(OC)c2c(c1)C(N(CCO)/N=C/c1ccc(O)c(OC)c1)=NS2(=O)=O.
What is the InChIKey of 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?
The InChIKey is BDPXTHZXDDPJJL-XYOFGUKZSA-N. The full InChI is InChI=1S/C19H21N3O7S.C10H14N2O3.C9H8ClNO4S.CH4/c1-27-13-9-14-18(17(10-13)29-3)30(25,26)21-19(14)22(6-7-23)20-11-12-4-5-15(24)16(8-12)28-2;1-15-10-6-8(2-3-9(10)14)7-12-11-4-5-13;1-14-5-3-6-8(7(4-5)15-2)16(12,13)11-9(6)10;/h4-5,8-11,23-24H,6-7H2,1-3H3;2-3,6-7,11,13-14H,4-5H2,1H3;3-4H,1-2H3;1H4/b20-11+;12-7+;;.
What are the key properties of 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?
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 has a molecular weight of 923.42 g/mol, XLogP of 3.54, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172922042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).