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

C20H13ClN2O5S — CID 41204917

IUPACmethyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cccc(Cl)c21
InChIInChI=1S/C20H13ClN2O5S/c1-27-16(24)9-23-17-13(21)6-4-8-15(17)29-20(23)22-19(26)12-10-28-14-7-3-2-5-11(14)18(12)25/h2-8,10H,9H2,1H3/b22-20-
InChIKeyZEEVMYWCEDLART-XDOYNYLZSA-N
MW428.85 g/mol
LogP3.38
Rot. Bonds3

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

methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204917) has the molecular formula C20H13ClN2O5S and a molecular weight of 428.85 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204917
Molecular FormulaC20H13ClN2O5S
Molecular Weight428.85 g/mol
Exact Mass428.02
IUPAC Namemethyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cccc(Cl)c21
InChIInChI=1S/C20H13ClN2O5S/c1-27-16(24)9-23-17-13(21)6-4-8-15(17)29-20(23)22-19(26)12-10-28-14-7-3-2-5-11(14)18(12)25/h2-8,10H,9H2,1H3/b22-20-
InChIKeyZEEVMYWCEDLART-XDOYNYLZSA-N
XLogP3.38
TPSA90.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153697
methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204912
methyl 2-[4,6-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204916
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 7154071
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-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204902
methyl 2-[5,7-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16801192
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 4106571
methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
CID 7153779
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204917) is methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cccc(Cl)c21.
What is the InChIKey of methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZEEVMYWCEDLART-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H13ClN2O5S/c1-27-16(24)9-23-17-13(21)6-4-8-15(17)29-20(23)22-19(26)12-10-28-14-7-3-2-5-11(14)18(12)25/h2-8,10H,9H2,1H3/b22-20-.
What are the key properties of methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 428.85 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).