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

C20H17ClN4OS — CID 6891819

IUPACN-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESClc1ccccc1OCCn1cccc1/C=N/Nc1nc2ccccc2s1
InChIInChI=1S/C20H17ClN4OS/c21-16-7-1-3-9-18(16)26-13-12-25-11-5-6-15(25)14-22-24-20-23-17-8-2-4-10-19(17)27-20/h1-11,14H,12-13H2,(H,23,24)/b22-14+
InChIKeyFOSNNOYXDSEAMD-HYARGMPZSA-N
MW396.90 g/mol
LogP5.28
Rot. Bonds7

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

N-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6891819) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID6891819
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC NameN-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESClc1ccccc1OCCn1cccc1/C=N/Nc1nc2ccccc2s1
InChIInChI=1S/C20H17ClN4OS/c21-16-7-1-3-9-18(16)26-13-12-25-11-5-6-15(25)14-22-24-20-23-17-8-2-4-10-19(17)27-20/h1-11,14H,12-13H2,(H,23,24)/b22-14+
InChIKeyFOSNNOYXDSEAMD-HYARGMPZSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 6891819) is N-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is Clc1ccccc1OCCn1cccc1/C=N/Nc1nc2ccccc2s1.
What is the InChIKey of N-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is FOSNNOYXDSEAMD-HYARGMPZSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c21-16-7-1-3-9-18(16)26-13-12-25-11-5-6-15(25)14-22-24-20-23-17-8-2-4-10-19(17)27-20/h1-11,14H,12-13H2,(H,23,24)/b22-14+.
What are the key properties of N-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-[1-[2-(2-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-[(E)-[1-[2-(2-chlorophenoxy)ethyl]pyrrol-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6891819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).