methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C19H16Cl2N2O5S — CID 41204726

IUPACmethyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H16Cl2N2O5S/c1-26-13-5-4-10(6-14(13)27-2)18(25)22-19-23(9-16(24)28-3)17-12(21)7-11(20)8-15(17)29-19/h4-8H,9H2,1-3H3/b22-19-
InChIKeyXTJRSOJDGALALM-QOCHGBHMSA-N
MW455.32 g/mol
LogP3.94
Rot. Bonds5

About methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204726) has the molecular formula C19H16Cl2N2O5S and a molecular weight of 455.32 g/mol. Its IUPAC name is methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204726
Molecular FormulaC19H16Cl2N2O5S
Molecular Weight455.32 g/mol
Exact Mass454.02
IUPAC Namemethyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H16Cl2N2O5S/c1-26-13-5-4-10(6-14(13)27-2)18(25)22-19-23(9-16(24)28-3)17-12(21)7-11(20)8-15(17)29-19/h4-8H,9H2,1-3H3/b22-19-
InChIKeyXTJRSOJDGALALM-QOCHGBHMSA-N
XLogP3.94
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941998
methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942209
ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203814
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41205134
methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997239
methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204712
ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43942122
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 40886403
methyl 2-[4,6-dichloro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41205021
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204726) is methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XTJRSOJDGALALM-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16Cl2N2O5S/c1-26-13-5-4-10(6-14(13)27-2)18(25)22-19-23(9-16(24)28-3)17-12(21)7-11(20)8-15(17)29-19/h4-8H,9H2,1-3H3/b22-19-.
What are the key properties of methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 455.32 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).