ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C22H24N4O4S — CID 5098218

IUPACethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H24N4O4S/c1-5-30-20(28)13-26-18-11-8-16(23-14(2)27)12-19(18)31-22(26)24-21(29)15-6-9-17(10-7-15)25(3)4/h6-12H,5,13H2,1-4H3,(H,23,27)/b24-22-
InChIKeyOTBLDFZMNLMWFK-GYHWCHFESA-N
MW440.53 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5098218) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID5098218
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Nameethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H24N4O4S/c1-5-30-20(28)13-26-18-11-8-16(23-14(2)27)12-19(18)31-22(26)24-21(29)15-6-9-17(10-7-15)25(3)4/h6-12H,5,13H2,1-4H3,(H,23,27)/b24-22-
InChIKeyOTBLDFZMNLMWFK-GYHWCHFESA-N
XLogP3.03
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-acetamido-2-[4-(dimethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3657628
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4227689
ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3646453
ethyl 2-(6-acetamido-2-propanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3584264
ethyl 2-[6-acetamido-2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4120278
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40997015
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4111912
ethyl 2-[2-(4-benzoylbenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 5206400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 5098218) is ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OTBLDFZMNLMWFK-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-5-30-20(28)13-26-18-11-8-16(23-14(2)27)12-19(18)31-22(26)24-21(29)15-6-9-17(10-7-15)25(3)4/h6-12H,5,13H2,1-4H3,(H,23,27)/b24-22-.
What are the key properties of ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 440.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5098218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).