N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine

C17H15N3OS — CID 6301261

IUPACN-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESC=CCOc1ccc(/C=N\Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3OS/c1-2-11-21-14-9-7-13(8-10-14)12-18-20-17-19-15-5-3-4-6-16(15)22-17/h2-10,12H,1,11H2,(H,19,20)/b18-12-
InChIKeyZAXKYKSTWMJSNW-PDGQHHTCSA-N
MW309.39 g/mol
LogP4.31
Rot. Bonds6

About N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6301261) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID6301261
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC NameN-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESC=CCOc1ccc(/C=N\Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3OS/c1-2-11-21-14-9-7-13(8-10-14)12-18-20-17-19-15-5-3-4-6-16(15)22-17/h2-10,12H,1,11H2,(H,19,20)/b18-12-
InChIKeyZAXKYKSTWMJSNW-PDGQHHTCSA-N
XLogP4.31
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methylideneamino]aniline
CID 139801856
[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] 4-fluorobenzenesulfonate
CID 126027109
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
N-[(E)-[3,5-dimethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868180
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
3-[(2Z)-2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1H-quinoxalin-2-one
CID 6036204

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 6301261) is N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is C=CCOc1ccc(/C=N\Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is ZAXKYKSTWMJSNW-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-2-11-21-14-9-7-13(8-10-14)12-18-20-17-19-15-5-3-4-6-16(15)22-17/h2-10,12H,1,11H2,(H,19,20)/b18-12-.
What are the key properties of N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 309.39 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6301261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).