N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

C20H18N4OS — CID 2066077

IUPACN-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=NNc1nc2ccccc2s1)c1cccn1CCOc1ccccc1
InChIInChI=1S/C20H18N4OS/c1-2-8-17(9-3-1)25-14-13-24-12-6-7-16(24)15-21-23-20-22-18-10-4-5-11-19(18)26-20/h1-12,15H,13-14H2,(H,22,23)
InChIKeyFOVGWFNVVHGIEI-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.62
Rot. Bonds7

About N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 2066077) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID2066077
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC NameN-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=NNc1nc2ccccc2s1)c1cccn1CCOc1ccccc1
InChIInChI=1S/C20H18N4OS/c1-2-8-17(9-3-1)25-14-13-24-12-6-7-16(24)15-21-23-20-22-18-10-4-5-11-19(18)26-20/h1-12,15H,13-14H2,(H,22,23)
InChIKeyFOVGWFNVVHGIEI-UHFFFAOYSA-N
XLogP4.62
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 1395405
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6066301
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
N-[(E)-[3,5-dimethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868180
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6891729
N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6891711
N-[(E)-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868007
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 2066077) is N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is C(=NNc1nc2ccccc2s1)c1cccn1CCOc1ccccc1.
What is the InChIKey of N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is FOVGWFNVVHGIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-2-8-17(9-3-1)25-14-13-24-12-6-7-16(24)15-21-23-20-22-18-10-4-5-11-19(18)26-20/h1-12,15H,13-14H2,(H,22,23).
What are the key properties of N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 362.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 2066077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).