ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

C25H27N3O8S2 — CID 3389189

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C25H27N3O8S2/c1-3-35-22(29)16-28-20-10-7-18(24(31)36-4-2)15-21(20)37-25(28)26-23(30)17-5-8-19(9-6-17)38(32,33)27-11-13-34-14-12-27/h5-10,15H,3-4,11-14,16H2,1-2H3/b26-25-
InChIKeyMCQFZJMZAOIPLT-QPLCGJKRSA-N
MW561.64 g/mol
LogP2.20
Rot. Bonds8

About ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 3389189) has the molecular formula C25H27N3O8S2 and a molecular weight of 561.64 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID3389189
Molecular FormulaC25H27N3O8S2
Molecular Weight561.64 g/mol
Exact Mass561.12
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C25H27N3O8S2/c1-3-35-22(29)16-28-20-10-7-18(24(31)36-4-2)15-21(20)37-25(28)26-23(30)17-5-8-19(9-6-17)38(32,33)27-11-13-34-14-12-27/h5-10,15H,3-4,11-14,16H2,1-2H3/b26-25-
InChIKeyMCQFZJMZAOIPLT-QPLCGJKRSA-N
XLogP2.20
TPSA133.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2152619
ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851576
methyl 2-[4-(4-ethoxycarbonylpiperazin-1-yl)sulfonylbenzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3441596
ethyl 2-[4,6-difluoro-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4601448
ethyl 2-[5,6-dimethyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41102473
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2152586
ethyl 4-[4-[[6-bromo-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4078637
ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3445161
ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
ethyl 3-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 43979128
methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4558993

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 3389189) is ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is MCQFZJMZAOIPLT-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O8S2/c1-3-35-22(29)16-28-20-10-7-18(24(31)36-4-2)15-21(20)37-25(28)26-23(30)17-5-8-19(9-6-17)38(32,33)27-11-13-34-14-12-27/h5-10,15H,3-4,11-14,16H2,1-2H3/b26-25-.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 561.64 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3389189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).