methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C21H15ClN2O5S — CID 41204912

IUPACmethyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C21H15ClN2O5S/c1-11-14(22)7-8-16-18(11)24(9-17(25)28-2)21(30-16)23-20(27)13-10-29-15-6-4-3-5-12(15)19(13)26/h3-8,10H,9H2,1-2H3/b23-21-
InChIKeyVSUJHXYERAKJQJ-LNVKXUELSA-N
MW442.88 g/mol
LogP3.69
Rot. Bonds3

About methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204912) has the molecular formula C21H15ClN2O5S and a molecular weight of 442.88 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204912
Molecular FormulaC21H15ClN2O5S
Molecular Weight442.88 g/mol
Exact Mass442.04
IUPAC Namemethyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C21H15ClN2O5S/c1-11-14(22)7-8-16-18(11)24(9-17(25)28-2)21(30-16)23-20(27)13-10-29-15-6-4-3-5-12(15)19(13)26/h3-8,10H,9H2,1-2H3/b23-21-
InChIKeyVSUJHXYERAKJQJ-LNVKXUELSA-N
XLogP3.69
TPSA90.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204917
methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153697
methyl 2-[4,6-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204916
methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4296613
methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007151
methyl 2-[5-chloro-2-(3-methoxynaphthalene-2-carbonyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205120
methyl 2-[5,7-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16801192
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 7154071
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204731
methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942198
methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204659
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 4106571

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204912) is methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2ccc(Cl)c(C)c21.
What is the InChIKey of methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VSUJHXYERAKJQJ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H15ClN2O5S/c1-11-14(22)7-8-16-18(11)24(9-17(25)28-2)21(30-16)23-20(27)13-10-29-15-6-4-3-5-12(15)19(13)26/h3-8,10H,9H2,1-2H3/b23-21-.
What are the key properties of methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 442.88 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).