methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

C22H24N2O5S — CID 4177376

IUPACmethyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H24N2O5S/c1-14(2)29-17-8-5-15(6-9-17)20(25)23-22-24(11-12-27-3)18-10-7-16(21(26)28-4)13-19(18)30-22/h5-10,13-14H,11-12H2,1-4H3/b23-22-
InChIKeyXARDLVWWAGBIJY-FCQUAONHSA-N
MW428.51 g/mol
LogP3.66
Rot. Bonds7

About methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4177376) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID4177376
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H24N2O5S/c1-14(2)29-17-8-5-15(6-9-17)20(25)23-22-24(11-12-27-3)18-10-7-16(21(26)28-4)13-19(18)30-22/h5-10,13-14H,11-12H2,1-4H3/b23-22-
InChIKeyXARDLVWWAGBIJY-FCQUAONHSA-N
XLogP3.66
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41124938
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 40997029
4-chloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4146348
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
4-propan-2-yloxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983790
ethyl 2-(4-ethylsulfanylbenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 41005163
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938408

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 4177376) is methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is XARDLVWWAGBIJY-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-14(2)29-17-8-5-15(6-9-17)20(25)23-22-24(11-12-27-3)18-10-7-16(21(26)28-4)13-19(18)30-22/h5-10,13-14H,11-12H2,1-4H3/b23-22-.
What are the key properties of methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4177376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).