ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C20H19ClN2O5S — CID 41203959

IUPACethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cccc(Cl)c21
InChIInChI=1S/C20H19ClN2O5S/c1-4-28-17(24)11-23-18-13(21)6-5-7-16(18)29-20(23)22-19(25)12-8-9-14(26-2)15(10-12)27-3/h5-10H,4,11H2,1-3H3/b22-20-
InChIKeyHVPJCUNRDAWZQK-XDOYNYLZSA-N
MW434.90 g/mol
LogP3.68
Rot. Bonds6

About ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41203959) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41203959
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Nameethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cccc(Cl)c21
InChIInChI=1S/C20H19ClN2O5S/c1-4-28-17(24)11-23-18-13(21)6-5-7-16(18)29-20(23)22-19(25)12-8-9-14(26-2)15(10-12)27-3/h5-10H,4,11H2,1-3H3/b22-20-
InChIKeyHVPJCUNRDAWZQK-XDOYNYLZSA-N
XLogP3.68
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204726
ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41203695
ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203814
ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204046
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
ethyl 2-[4,5-dichloro-2-(3-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203607
ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098317
ethyl 2-[2-(3,5-dimethoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153437
ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41203959) is ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cccc(Cl)c21.
What is the InChIKey of ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HVPJCUNRDAWZQK-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-4-28-17(24)11-23-18-13(21)6-5-7-16(18)29-20(23)22-19(25)12-8-9-14(26-2)15(10-12)27-3/h5-10H,4,11H2,1-3H3/b22-20-.
What are the key properties of ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 434.90 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41203959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).