methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

C21H20N2O5S — CID 4654101

IUPACmethyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H20N2O5S/c1-4-28-18(24)12-23-16-9-8-15(20(26)27-3)11-17(16)29-21(23)22-19(25)14-7-5-6-13(2)10-14/h5-11H,4,12H2,1-3H3/b22-21-
InChIKeyAHOYPRQEVMJUPO-DQRAZIAOSA-N
MW412.47 g/mol
LogP3.10
Rot. Bonds5

About methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4654101) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID4654101
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Namemethyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H20N2O5S/c1-4-28-18(24)12-23-16-9-8-15(20(26)27-3)11-17(16)29-21(23)22-19(25)14-7-5-6-13(2)10-14/h5-11H,4,12H2,1-3H3/b22-21-
InChIKeyAHOYPRQEVMJUPO-DQRAZIAOSA-N
XLogP3.10
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3388451
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
ethyl 2-[2-(4-benzoylbenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 5206400
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
methyl 2-[2-(3-methylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997163
methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939767
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 40889634
ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 4654101) is methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is AHOYPRQEVMJUPO-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-4-28-18(24)12-23-16-9-8-15(20(26)27-3)11-17(16)29-21(23)22-19(25)14-7-5-6-13(2)10-14/h5-11H,4,12H2,1-3H3/b22-21-.
What are the key properties of methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4654101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).