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

C21H21N3O6S — CID 3485727

IUPACmethyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H21N3O6S/c1-12(25)22-13-5-8-16-18(9-13)31-21(24(16)11-19(26)30-4)23-20(27)15-7-6-14(28-2)10-17(15)29-3/h5-10H,11H2,1-4H3,(H,22,25)/b23-21-
InChIKeyVRIWNDRAEXNDSZ-LNVKXUELSA-N
MW443.48 g/mol
LogP2.59
Rot. Bonds6

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

methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3485727) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID3485727
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Namemethyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H21N3O6S/c1-12(25)22-13-5-8-16-18(9-13)31-21(24(16)11-19(26)30-4)23-20(27)15-7-6-14(28-2)10-17(15)29-3/h5-10H,11H2,1-4H3,(H,22,25)/b23-21-
InChIKeyVRIWNDRAEXNDSZ-LNVKXUELSA-N
XLogP2.59
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-(2,4-dimethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3495222
methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4620098
methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3323182
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 16849042
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
methyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 16848973
methyl 2-[6-acetamido-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4146721
methyl 2-[6-acetamido-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4127513
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 4197664
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 43984726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 3485727) is methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VRIWNDRAEXNDSZ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-12(25)22-13-5-8-16-18(9-13)31-21(24(16)11-19(26)30-4)23-20(27)15-7-6-14(28-2)10-17(15)29-3/h5-10H,11H2,1-4H3,(H,22,25)/b23-21-.
What are the key properties of methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 443.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3485727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).