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

C22H23N3O6S2 — CID 2152619

IUPACethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C
InChIInChI=1S/C22H23N3O6S2/c1-3-31-21(27)16-6-9-18-19(14-16)32-22(24(18)2)23-20(26)15-4-7-17(8-5-15)33(28,29)25-10-12-30-13-11-25/h4-9,14H,3,10-13H2,1-2H3/b23-22-
InChIKeyDHKACVAPMRWIFK-FCQUAONHSA-N
MW489.58 g/mol
LogP2.18
Rot. Bonds5

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

ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 2152619) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID2152619
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Nameethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C
InChIInChI=1S/C22H23N3O6S2/c1-3-31-21(27)16-6-9-18-19(14-16)32-22(24(18)2)23-20(26)15-4-7-17(8-5-15)33(28,29)25-10-12-30-13-11-25/h4-9,14H,3,10-13H2,1-2H3/b23-22-
InChIKeyDHKACVAPMRWIFK-FCQUAONHSA-N
XLogP2.18
TPSA107.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 3389189
ethyl 3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 41049646
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 3494041
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2152586
ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43946914
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 40996574
ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042
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
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4299732
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 43984733
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-ylsulfonylbenzamide
CID 4163440
ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3595597

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 2152619) is ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C.
What is the InChIKey of ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is DHKACVAPMRWIFK-FCQUAONHSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-3-31-21(27)16-6-9-18-19(14-16)32-22(24(18)2)23-20(26)15-4-7-17(8-5-15)33(28,29)25-10-12-30-13-11-25/h4-9,14H,3,10-13H2,1-2H3/b23-22-.
What are the key properties of ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2152619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).