methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

C23H27N3O4S — CID 4613471

IUPACmethyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCN(CC)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CCOC)cc1
InChIInChI=1S/C23H27N3O4S/c1-5-25(6-2)18-10-7-16(8-11-18)21(27)24-23-26(13-14-29-3)19-12-9-17(22(28)30-4)15-20(19)31-23/h7-12,15H,5-6,13-14H2,1-4H3/b24-23-
InChIKeyRPJKFMYYWYLBHU-VHXPQNKSSA-N
MW441.55 g/mol
LogP3.72
Rot. Bonds8

About methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4613471) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID4613471
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Namemethyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCN(CC)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CCOC)cc1
InChIInChI=1S/C23H27N3O4S/c1-5-25(6-2)18-10-7-16(8-11-18)21(27)24-23-26(13-14-29-3)19-12-9-17(22(28)30-4)15-20(19)31-23/h7-12,15H,5-6,13-14H2,1-4H3/b24-23-
InChIKeyRPJKFMYYWYLBHU-VHXPQNKSSA-N
XLogP3.72
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4129620
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3467372
methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4177376
4-(dimethylamino)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3304373
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide
CID 41202017
methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060293
ethyl 2-(4-ethylsulfanylbenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 41005163
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4163435
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 4613471) is methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is CCN(CC)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CCOC)cc1.
What is the InChIKey of methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is RPJKFMYYWYLBHU-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-5-25(6-2)18-10-7-16(8-11-18)21(27)24-23-26(13-14-29-3)19-12-9-17(22(28)30-4)15-20(19)31-23/h7-12,15H,5-6,13-14H2,1-4H3/b24-23-.
What are the key properties of methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4613471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).