N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine

C18H19N3O2S — CID 110510775

IUPACN-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(C)C
InChIInChI=1S/C18H19N3O2S/c1-12(2)23-15-9-8-13(10-16(15)22-3)11-19-21-18-20-14-6-4-5-7-17(14)24-18/h4-12H,1-3H3,(H,20,21)/b19-11-
InChIKeyBQWPUWSTVSGSGT-ODLFYWEKSA-N
MW341.44 g/mol
LogP4.54
Rot. Bonds6

About N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 110510775) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID110510775
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(C)C
InChIInChI=1S/C18H19N3O2S/c1-12(2)23-15-9-8-13(10-16(15)22-3)11-19-21-18-20-14-6-4-5-7-17(14)24-18/h4-12H,1-3H3,(H,20,21)/b19-11-
InChIKeyBQWPUWSTVSGSGT-ODLFYWEKSA-N
XLogP4.54
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 110510775) is N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is COc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(C)C.
What is the InChIKey of N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is BQWPUWSTVSGSGT-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12(2)23-15-9-8-13(10-16(15)22-3)11-19-21-18-20-14-6-4-5-7-17(14)24-18/h4-12H,1-3H3,(H,20,21)/b19-11-.
What are the key properties of N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 341.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 110510775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).