3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

C21H22N2O5S — CID 43978879

IUPAC3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCCO4)cc1OCC
InChIInChI=1S/C21H22N2O5S/c1-4-25-15-7-6-13(10-16(15)26-5-2)20(24)22-21-23(3)14-11-17-18(12-19(14)29-21)28-9-8-27-17/h6-7,10-12H,4-5,8-9H2,1-3H3/b22-21-
InChIKeyXDBTWVQZDAJNAJ-DQRAZIAOSA-N
MW414.48 g/mol
LogP3.55
Rot. Bonds5

About 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide

3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43978879) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID43978879
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCCO4)cc1OCC
InChIInChI=1S/C21H22N2O5S/c1-4-25-15-7-6-13(10-16(15)26-5-2)20(24)22-21-23(3)14-11-17-18(12-19(14)29-21)28-9-8-27-17/h6-7,10-12H,4-5,8-9H2,1-3H3/b22-21-
InChIKeyXDBTWVQZDAJNAJ-DQRAZIAOSA-N
XLogP3.55
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(3,4-diethoxybenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43940151
3,4-diethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980184
4-acetyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 7153977
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4299732
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3-nitrobenzamide
CID 7153916
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41235613
3,4,5-triethoxy-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006746
4-ethylsulfonyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 7553245
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4080829
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)quinoxaline-6-carboxamide
CID 43978985
ethyl 2-[6-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007157
3-methoxy-1-methyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)pyrazole-4-carboxamide
CID 43978959

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide (CID 43978879) is 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is CCOc1ccc(C(=O)/N=c2\sc3cc4c(cc3n2C)OCCO4)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is XDBTWVQZDAJNAJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-25-15-7-6-13(10-16(15)26-5-2)20(24)22-21-23(3)14-11-17-18(12-19(14)29-21)28-9-8-27-17/h6-7,10-12H,4-5,8-9H2,1-3H3/b22-21-.
What are the key properties of 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide?
3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 414.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43978879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).