methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

C20H20N2O4S — CID 8611880

IUPACmethyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOc1ccc(C(=O)/N=c2\sc3ccccc3n2CCC(=O)OC)cc1
InChIInChI=1S/C20H20N2O4S/c1-3-26-15-10-8-14(9-11-15)19(24)21-20-22(13-12-18(23)25-2)16-6-4-5-7-17(16)27-20/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyVZVZCENGWUHDJS-MRCUWXFGSA-N
MW384.46 g/mol
LogP3.41
Rot. Bonds6

About methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8611880) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8611880
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOc1ccc(C(=O)/N=c2\sc3ccccc3n2CCC(=O)OC)cc1
InChIInChI=1S/C20H20N2O4S/c1-3-26-15-10-8-14(9-11-15)19(24)21-20-22(13-12-18(23)25-2)16-6-4-5-7-17(16)27-20/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyVZVZCENGWUHDJS-MRCUWXFGSA-N
XLogP3.41
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8612473
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 44953685
methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611851
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8611880) is methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is CCOc1ccc(C(=O)/N=c2\sc3ccccc3n2CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is VZVZCENGWUHDJS-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-26-15-10-8-14(9-11-15)19(24)21-20-22(13-12-18(23)25-2)16-6-4-5-7-17(16)27-20/h4-11H,3,12-13H2,1-2H3/b21-20-.
What are the key properties of methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 384.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8611880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).