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

C21H16N2O5S — CID 7153697

IUPACmethyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cccc(C)c21
InChIInChI=1S/C21H16N2O5S/c1-12-6-5-9-16-18(12)23(10-17(24)27-2)21(29-16)22-20(26)14-11-28-15-8-4-3-7-13(15)19(14)25/h3-9,11H,10H2,1-2H3/b22-21-
InChIKeyXMRCRAQIRUBIDZ-DQRAZIAOSA-N
MW408.44 g/mol
LogP3.03
Rot. Bonds3

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

methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153697) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID7153697
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Namemethyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cccc(C)c21
InChIInChI=1S/C21H16N2O5S/c1-12-6-5-9-16-18(12)23(10-17(24)27-2)21(29-16)22-20(26)14-11-28-15-8-4-3-7-13(15)19(14)25/h3-9,11H,10H2,1-2H3/b22-21-
InChIKeyXMRCRAQIRUBIDZ-DQRAZIAOSA-N
XLogP3.03
TPSA90.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[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-[4,6-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204916
methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204912
methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4296613
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-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007151
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 4106571
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153770
4-oxo-N-(3-propyl-1,3-benzothiazol-2-ylidene)chromene-3-carboxamide
CID 7540518
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
CID 4106125

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 7153697) is methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cccc(C)c21.
What is the InChIKey of methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XMRCRAQIRUBIDZ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-12-6-5-9-16-18(12)23(10-17(24)27-2)21(29-16)22-20(26)14-11-28-15-8-4-3-7-13(15)19(14)25/h3-9,11H,10H2,1-2H3/b22-21-.
What are the key properties of methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 408.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).