2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol

C16H14ClN3O3S — CID 6006075

IUPAC2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
SMILESO=S1(=O)N=C(N(CCO)/N=C\c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C16H14ClN3O3S/c17-13-5-3-4-12(10-13)11-18-20(8-9-21)16-14-6-1-2-7-15(14)24(22,23)19-16/h1-7,10-11,21H,8-9H2/b18-11-
InChIKeyGFKPQAKSJSSKLT-WQRHYEAKSA-N
MW363.83 g/mol
LogP2.12
Rot. Bonds4

About 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol

2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol (PubChem CID 6006075) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol.

Molecular Properties

Compound Name2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
PubChem CID6006075
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
SMILESO=S1(=O)N=C(N(CCO)/N=C\c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C16H14ClN3O3S/c17-13-5-3-4-12(10-13)11-18-20(8-9-21)16-14-6-1-2-7-15(14)24(22,23)19-16/h1-7,10-11,21H,8-9H2/b18-11-
InChIKeyGFKPQAKSJSSKLT-WQRHYEAKSA-N
XLogP2.12
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol with MolForge

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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-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol
CID 21229793
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
CID 177250862
2-(2-chloro-N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)ethyl 3-(3-chlorophenyl)prop-2-enoate
CID 5243396
5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 136693073
3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
CID 3291229
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
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
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 6082156
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-methoxyphenyl)methylideneamino]amino]ethyl 4-chlorobenzoate
CID 94849333
N-methyl-1,1-dioxo-N-(pyridin-4-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 742063

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol?
The IUPAC name of 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol (CID 6006075) is 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol.
What is the SMILES notation for 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol?
The canonical SMILES for 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol is O=S1(=O)N=C(N(CCO)/N=C\c2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol?
The InChIKey is GFKPQAKSJSSKLT-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c17-13-5-3-4-12(10-13)11-18-20(8-9-21)16-14-6-1-2-7-15(14)24(22,23)19-16/h1-7,10-11,21H,8-9H2/b18-11-.
What are the key properties of 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol?
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol has a molecular weight of 363.83 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol is sourced from PubChem (CID 6006075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).