2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate

C26H27N3O4S2 — CID 89037686

IUPAC2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate
SMILESC=C1Sc2cc(OCCOS(=O)(=O)c3ccc(C)cc3)ccc2N1/C=C(\N)c1ccc(NC)cc1
InChIInChI=1S/C26H27N3O4S2/c1-18-4-11-23(12-5-18)35(30,31)33-15-14-32-22-10-13-25-26(16-22)34-19(2)29(25)17-24(27)20-6-8-21(28-3)9-7-20/h4-13,16-17,28H,2,14-15,27H2,1,3H3/b24-17-
InChIKeyJHTSMHCMFKECCN-ULJHMMPZSA-N
MW509.65 g/mol
LogP5.16
Rot. Bonds9

About 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate

2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate (PubChem CID 89037686) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate
PubChem CID89037686
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC Name2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate
SMILESC=C1Sc2cc(OCCOS(=O)(=O)c3ccc(C)cc3)ccc2N1/C=C(\N)c1ccc(NC)cc1
InChIInChI=1S/C26H27N3O4S2/c1-18-4-11-23(12-5-18)35(30,31)33-15-14-32-22-10-13-25-26(16-22)34-19(2)29(25)17-24(27)20-6-8-21(28-3)9-7-20/h4-13,16-17,28H,2,14-15,27H2,1,3H3/b24-17-
InChIKeyJHTSMHCMFKECCN-ULJHMMPZSA-N
XLogP5.16
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2-ditosylvinyl)-4-ethoxyaniline
CID 1178983
4-[6-(1-Fluoro-3-phenylmethoxypropan-2-yl)oxy-2,3-dihydro-1,3-benzothiazol-2-yl]aniline
CID 145543497
3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine
CID 56978102
(3-Ethyl-6-methoxy-2,5-dimethyl-1,3-benzothiazol-2-yl) 4-methylbenzenesulfonate
CID 57170153
6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene
CID 67562879
4-[(Z)-1-amino-2-(6-methoxy-2-methylidene-1,3-benzothiazol-3-yl)ethenyl]-N,N-diethylaniline
CID 68024317
4-[(Z)-1-amino-2-(6-methoxy-2-methylidene-1,3-benzothiazol-3-yl)ethenyl]-N-methylaniline
CID 89038264
4-[(Z)-1-amino-2-(6-methoxy-2-methylidene-1,3-benzothiazol-3-yl)ethenyl]-N,N-dimethylaniline
CID 89110548
N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline
CID 89343774
N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline
CID 129018297
4-[(E)-2-[4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 143962391
Ethane;4-[6-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-2,3-dihydro-1,3-benzothiazol-2-yl]aniline
CID 145543496

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate (CID 89037686) is 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate is C=C1Sc2cc(OCCOS(=O)(=O)c3ccc(C)cc3)ccc2N1/C=C(\N)c1ccc(NC)cc1.
What is the InChIKey of 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is JHTSMHCMFKECCN-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-18-4-11-23(12-5-18)35(30,31)33-15-14-32-22-10-13-25-26(16-22)34-19(2)29(25)17-24(27)20-6-8-21(28-3)9-7-20/h4-13,16-17,28H,2,14-15,27H2,1,3H3/b24-17-.
What are the key properties of 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate?
2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 509.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89037686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).