2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone

C18H21N3O4S2 — CID 131642192

IUPAC2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCOCC(=O)N1CCC2(C1)c1ccccc1S(=O)(=O)N2Cc1csc(C)n1
InChIInChI=1S/C18H21N3O4S2/c1-13-19-14(11-26-13)9-21-18(7-8-20(12-18)17(22)10-25-2)15-5-3-4-6-16(15)27(21,23)24/h3-6,11H,7-10,12H2,1-2H3
InChIKeyUGKJQMPYZMOUNQ-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.73
Rot. Bonds4

About 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone

2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone (PubChem CID 131642192) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone
PubChem CID131642192
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESCOCC(=O)N1CCC2(C1)c1ccccc1S(=O)(=O)N2Cc1csc(C)n1
InChIInChI=1S/C18H21N3O4S2/c1-13-19-14(11-26-13)9-21-18(7-8-20(12-18)17(22)10-25-2)15-5-3-4-6-16(15)27(21,23)24/h3-6,11H,7-10,12H2,1-2H3
InChIKeyUGKJQMPYZMOUNQ-UHFFFAOYSA-N
XLogP1.73
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxyphenyl)-[(3S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]methanone
CID 97438797
1'-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 131661401
1'-cyclopropylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 131650392
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134070038
2-methoxy-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 134072667
1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone
CID 97438719
[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
CID 118739512
3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 131657465
N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
CID 118739375
cyclopropyl-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine]-1'-yl]methanone
CID 131668764
2-methoxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidin-1-yl]ethanone
CID 43747634
[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]-phenylmethanone
CID 134070367

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone?
The IUPAC name of 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone (CID 131642192) is 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone is COCC(=O)N1CCC2(C1)c1ccccc1S(=O)(=O)N2Cc1csc(C)n1.
What is the InChIKey of 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone?
The InChIKey is UGKJQMPYZMOUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-13-19-14(11-26-13)9-21-18(7-8-20(12-18)17(22)10-25-2)15-5-3-4-6-16(15)27(21,23)24/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone?
2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone has a molecular weight of 407.52 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone is sourced from PubChem (CID 131642192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).