ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

C20H20N2O4S — CID 8611682

IUPACethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2ccc(OC)cc2)sc2ccccc21
InChIInChI=1S/C20H20N2O4S/c1-3-26-18(23)12-13-22-16-6-4-5-7-17(16)27-20(22)21-19(24)14-8-10-15(25-2)11-9-14/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyKNWFPAXGWDQKTH-MRCUWXFGSA-N
MW384.46 g/mol
LogP3.41
Rot. Bonds6

About ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8611682) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8611682
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2ccc(OC)cc2)sc2ccccc21
InChIInChI=1S/C20H20N2O4S/c1-3-26-18(23)12-13-22-16-6-4-5-7-17(16)27-20(22)21-19(24)14-8-10-15(25-2)11-9-14/h4-11H,3,12-13H2,1-2H3/b21-20-
InChIKeyKNWFPAXGWDQKTH-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-1,3-benzothiazol-3-yl]propanoate
CID 8611880
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613116
ethyl 3-[2-(3-fluorobenzoyl)imino-5-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8613045
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8612473
ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613059
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
ethyl 3-[2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8611914
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8611682) is ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2ccc(OC)cc2)sc2ccccc21.
What is the InChIKey of ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is KNWFPAXGWDQKTH-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-26-18(23)12-13-22-16-6-4-5-7-17(16)27-20(22)21-19(24)14-8-10-15(25-2)11-9-14/h4-11H,3,12-13H2,1-2H3/b21-20-.
What are the key properties of ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[2-(4-methoxybenzoyl)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 ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8611682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).