2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol

C14H12IN3O4S — CID 21229793

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol
SMILESO=S1(=O)N=C(N(CCO)/N=C/c2ccc(I)o2)c2ccccc21
InChIInChI=1S/C14H12IN3O4S/c15-13-6-5-10(22-13)9-16-18(7-8-19)14-11-3-1-2-4-12(11)23(20,21)17-14/h1-6,9,19H,7-8H2/b16-9+
InChIKeyCFKAMMGYNAXIKI-CXUHLZMHSA-N
MW445.24 g/mol
LogP1.66
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol (PubChem CID 21229793) has the molecular formula C14H12IN3O4S and a molecular weight of 445.24 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol
PubChem CID21229793
Molecular FormulaC14H12IN3O4S
Molecular Weight445.24 g/mol
Exact Mass444.96
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol
SMILESO=S1(=O)N=C(N(CCO)/N=C/c2ccc(I)o2)c2ccccc21
InChIInChI=1S/C14H12IN3O4S/c15-13-6-5-10(22-13)9-16-18(7-8-19)14-11-3-1-2-4-12(11)23(20,21)17-14/h1-6,9,19H,7-8H2/b16-9+
InChIKeyCFKAMMGYNAXIKI-CXUHLZMHSA-N
XLogP1.66
TPSA95.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 3665039
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075
N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 4614007
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
CID 177250862
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide
CID 6120214
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile
CID 21229809
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide
CID 4619533
N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine
CID 4022350
2-[2-(dimethylamino)ethyl-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol chloride
CID 21209215
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile
CID 4275173
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol (CID 21229793) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol is O=S1(=O)N=C(N(CCO)/N=C/c2ccc(I)o2)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol?
The InChIKey is CFKAMMGYNAXIKI-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12IN3O4S/c15-13-6-5-10(22-13)9-16-18(7-8-19)14-11-3-1-2-4-12(11)23(20,21)17-14/h1-6,9,19H,7-8H2/b16-9+.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol has a molecular weight of 445.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol is sourced from PubChem (CID 21229793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).