N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine

C22H20N4O3S — CID 4022350

IUPACN-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine
SMILESCOc1ccc(C=NN(CCc2ccncc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-19-8-6-18(7-9-19)16-24-26(15-12-17-10-13-23-14-11-17)22-20-4-2-3-5-21(20)30(27,28)25-22/h2-11,13-14,16H,12,15H2,1H3
InChIKeyUJLYIPDICAMUMC-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.12
Rot. Bonds6

About N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine

N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine (PubChem CID 4022350) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine
PubChem CID4022350
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine
SMILESCOc1ccc(C=NN(CCc2ccncc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H20N4O3S/c1-29-19-8-6-18(7-9-19)16-24-26(15-12-17-10-13-23-14-11-17)22-20-4-2-3-5-21(20)30(27,28)25-22/h2-11,13-14,16H,12,15H2,1H3
InChIKeyUJLYIPDICAMUMC-UHFFFAOYSA-N
XLogP3.12
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
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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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide
CID 4619533
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
CID 94849331
N-methyl-1,1-dioxo-N-(pyridin-4-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 742063
3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
CID 6120212
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile
CID 4275173
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
CID 177250862
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol
CID 21229793
2-[[(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 3665039
3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol
CID 172952009
N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide
CID 21229802
5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 136693073

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine (CID 4022350) is N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine is COc1ccc(C=NN(CCc2ccncc2)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine?
The InChIKey is UJLYIPDICAMUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-19-8-6-18(7-9-19)16-24-26(15-12-17-10-13-23-14-11-17)22-20-4-2-3-5-21(20)30(27,28)25-22/h2-11,13-14,16H,12,15H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine?
N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine has a molecular weight of 420.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 4022350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).