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

C24H21N3O5S — CID 4620098

IUPACmethyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C24H21N3O5S/c1-14(28)25-17-8-9-19-21(12-17)33-24(27(19)13-22(29)32-3)26-23(30)18-10-15-6-4-5-7-16(15)11-20(18)31-2/h4-12H,13H2,1-3H3,(H,25,28)/b26-24-
InChIKeyITUBKWFSEUJANS-LCUIJRPUSA-N
MW463.52 g/mol
LogP3.74
Rot. Bonds5

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

methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4620098) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4620098
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Namemethyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C24H21N3O5S/c1-14(28)25-17-8-9-19-21(12-17)33-24(27(19)13-22(29)32-3)26-23(30)18-10-15-6-4-5-7-16(15)11-20(18)31-2/h4-12H,13H2,1-3H3,(H,25,28)/b26-24-
InChIKeyITUBKWFSEUJANS-LCUIJRPUSA-N
XLogP3.74
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[6-acetamido-2-(2,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3485727
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
ethyl 2-[6-fluoro-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3603809
ethyl 2-[5,6-dimethoxy-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951604
methyl 2-[6-acetamido-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4146721
methyl 2-[5-chloro-2-(3-methoxynaphthalene-2-carbonyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205120
methyl 2-[6-acetamido-2-(2,2-diphenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5140378
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 4197664
methyl 2-(2,4-dimethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3495222
methyl 2-[6-acetamido-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4127513
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4620098) is methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ITUBKWFSEUJANS-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-14(28)25-17-8-9-19-21(12-17)33-24(27(19)13-22(29)32-3)26-23(30)18-10-15-6-4-5-7-16(15)11-20(18)31-2/h4-12H,13H2,1-3H3,(H,25,28)/b26-24-.
What are the key properties of methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 463.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-acetamido-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4620098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).