ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

C21H22N2O4S — CID 8613116

IUPACethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2ccc(OC)cc21
InChIInChI=1S/C21H22N2O4S/c1-4-27-19(24)11-12-23-17-13-15(26-3)9-10-18(17)28-21(23)22-20(25)16-8-6-5-7-14(16)2/h5-10,13H,4,11-12H2,1-3H3/b22-21-
InChIKeyWPHAECJOYMSVRP-DQRAZIAOSA-N
MW398.48 g/mol
LogP3.71
Rot. Bonds6

About ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8613116) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8613116
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2ccc(OC)cc21
InChIInChI=1S/C21H22N2O4S/c1-4-27-19(24)11-12-23-17-13-15(26-3)9-10-18(17)28-21(23)22-20(25)16-8-6-5-7-14(16)2/h5-10,13H,4,11-12H2,1-3H3/b22-21-
InChIKeyWPHAECJOYMSVRP-DQRAZIAOSA-N
XLogP3.71
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612459
ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613059
ethyl 3-[2-(3-fluorobenzoyl)imino-5-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8613045
ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613104
ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613152
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611851
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 5108762
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613058
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 8613117
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8613116) is ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2ccc(OC)cc21.
What is the InChIKey of ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is WPHAECJOYMSVRP-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-27-19(24)11-12-23-17-13-15(26-3)9-10-18(17)28-21(23)22-20(25)16-8-6-5-7-14(16)2/h5-10,13H,4,11-12H2,1-3H3/b22-21-.
What are the key properties of ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 398.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8613116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).