N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

C20H17ClN4OS — CID 1395405

IUPACN-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESClc1ccc(OCCn2cccc2C=NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H17ClN4OS/c21-15-7-9-17(10-8-15)26-13-12-25-11-3-4-16(25)14-22-24-20-23-18-5-1-2-6-19(18)27-20/h1-11,14H,12-13H2,(H,23,24)
InChIKeyCKSSJZRNDDLXJN-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.28
Rot. Bonds7

About N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 1395405) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID1395405
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC NameN-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESClc1ccc(OCCn2cccc2C=NNc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H17ClN4OS/c21-15-7-9-17(10-8-15)26-13-12-25-11-3-4-16(25)14-22-24-20-23-18-5-1-2-6-19(18)27-20/h1-11,14H,12-13H2,(H,23,24)
InChIKeyCKSSJZRNDDLXJN-UHFFFAOYSA-N
XLogP5.28
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.28
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-phenoxyethyl)pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 2066077
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 126225136
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
N-[(E)-[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6891711
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)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868146
N-[(Z)-[3-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6066301
N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 73462772
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 1395405) is N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is Clc1ccc(OCCn2cccc2C=NNc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is CKSSJZRNDDLXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c21-15-7-9-17(10-8-15)26-13-12-25-11-3-4-16(25)14-22-24-20-23-18-5-1-2-6-19(18)27-20/h1-11,14H,12-13H2,(H,23,24).
What are the key properties of N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 396.90 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 1395405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).