methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

C20H20N2O5S — CID 8612382

IUPACmethyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(OC)ccc21
InChIInChI=1S/C20H20N2O5S/c1-25-14-6-4-5-13(11-14)19(24)21-20-22(10-9-18(23)27-3)16-8-7-15(26-2)12-17(16)28-20/h4-8,11-12H,9-10H2,1-3H3/b21-20-
InChIKeyYKBXXPRGEHPVPM-MRCUWXFGSA-N
MW400.46 g/mol
LogP3.02
Rot. Bonds6

About methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612382) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612382
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(OC)ccc21
InChIInChI=1S/C20H20N2O5S/c1-25-14-6-4-5-13(11-14)19(24)21-20-22(10-9-18(23)27-3)16-8-7-15(26-2)12-17(16)28-20/h4-8,11-12H,9-10H2,1-3H3/b21-20-
InChIKeyYKBXXPRGEHPVPM-MRCUWXFGSA-N
XLogP3.02
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate with MolForge

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Related Compounds

methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8612473
methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612459
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 4146347
methyl 2-[6-acetamido-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4688753
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 5152641
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
methyl 2-[2-(3-ethylsulfanylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 40697541
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
3-butoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3711055

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8612382) is methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(OC)ccc21.
What is the InChIKey of methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is YKBXXPRGEHPVPM-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-25-14-6-4-5-13(11-14)19(24)21-20-22(10-9-18(23)27-3)16-8-7-15(26-2)12-17(16)28-20/h4-8,11-12H,9-10H2,1-3H3/b21-20-.
What are the key properties of methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 400.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).