N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H16Cl2N2O4S — CID 7153386

IUPACN-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2=COCCO2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C16H16Cl2N2O4S/c1-2-22-4-3-20-14-11(18)7-10(17)8-13(14)25-16(20)19-15(21)12-9-23-5-6-24-12/h7-9H,2-6H2,1H3/b19-16-
InChIKeyQVJABGMJMWTCAO-MNDPQUGUSA-N
MW403.29 g/mol
LogP3.36
Rot. Bonds5

About N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 7153386) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID7153386
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC NameN-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2=COCCO2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C16H16Cl2N2O4S/c1-2-22-4-3-20-14-11(18)7-10(17)8-13(14)25-16(20)19-15(21)12-9-23-5-6-24-12/h7-9H,2-6H2,1H3/b19-16-
InChIKeyQVJABGMJMWTCAO-MNDPQUGUSA-N
XLogP3.36
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4673508
3,5-dichloro-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939049
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202306
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 3296074
N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 3530508
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 41202706
2-(4-chlorophenoxy)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41202828
(E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 43939205
2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938634
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 40509037
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2159195
3,5-dichloro-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202522

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 7153386) is N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide is CCOCCn1/c(=N/C(=O)C2=COCCO2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is QVJABGMJMWTCAO-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c1-2-22-4-3-20-14-11(18)7-10(17)8-13(14)25-16(20)19-15(21)12-9-23-5-6-24-12/h7-9H,2-6H2,1H3/b19-16-.
What are the key properties of N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 403.29 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 7153386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).