(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

C22H22N2O4S2 — CID 16513169

IUPAC(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C22H22N2O4S2/c1-15(20(25)24-10-12-27-13-11-24)28-21(26)17-8-6-16(7-9-17)14-29-22-23-18-4-2-3-5-19(18)30-22/h2-9,15H,10-14H2,1H3
InChIKeyDWJWHEGVSLZHIX-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.99
Rot. Bonds6

About (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 16513169) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
PubChem CID16513169
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C22H22N2O4S2/c1-15(20(25)24-10-12-27-13-11-24)28-21(26)17-8-6-16(7-9-17)14-29-22-23-18-4-2-3-5-19(18)30-22/h2-9,15H,10-14H2,1H3
InChIKeyDWJWHEGVSLZHIX-UHFFFAOYSA-N
XLogP3.99
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 55422426
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 43015049
[(3S)-2-oxooxolan-3-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7679205
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]benzamide
CID 2465190
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55369316
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16958607
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800207
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 46819386
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 112810624
[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837448

Frequently Asked Questions

What is the IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (CID 16513169) is (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is CC(OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)N1CCOCC1.
What is the InChIKey of (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is DWJWHEGVSLZHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-15(20(25)24-10-12-27-13-11-24)28-21(26)17-8-6-16(7-9-17)14-29-22-23-18-4-2-3-5-19(18)30-22/h2-9,15H,10-14H2,1H3.
What are the key properties of (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 442.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 16513169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).