(3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid

C17H19N3O4S — CID 166599107

IUPAC(3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
SMILESC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1Cc1nc2ccccc2s1.O=CO
InChIInChI=1S/C16H17N3O2S.CH2O2/c1-10-15(20)18-8-4-6-12(18)16(21)19(10)9-14-17-11-5-2-3-7-13(11)22-14;2-1-3/h2-3,5,7,10,12H,4,6,8-9H2,1H3;1H,(H,2,3)/t10-,12+;/m0./s1
InChIKeyTVIJRADRNRJHNG-XOZOLZJESA-N
MW361.42 g/mol
LogP1.72
Rot. Bonds2

About (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid

(3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid (PubChem CID 166599107) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid.

Molecular Properties

Compound Name(3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
PubChem CID166599107
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
SMILESC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1Cc1nc2ccccc2s1.O=CO
InChIInChI=1S/C16H17N3O2S.CH2O2/c1-10-15(20)18-8-4-6-12(18)16(21)19(10)9-14-17-11-5-2-3-7-13(11)22-14;2-1-3/h2-3,5,7,10,12H,4,6,8-9H2,1H3;1H,(H,2,3)/t10-,12+;/m0./s1
InChIKeyTVIJRADRNRJHNG-XOZOLZJESA-N
XLogP1.72
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8693532
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 104631136
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
CID 104631235
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[(5-ethylthiophen-2-yl)methyl]-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106009295
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzothiazole
CID 17481056
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
The IUPAC name of (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid (CID 166599107) is (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid.
What is the SMILES notation for (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
The canonical SMILES for (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid is C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1Cc1nc2ccccc2s1.O=CO.
What is the InChIKey of (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
The InChIKey is TVIJRADRNRJHNG-XOZOLZJESA-N. The full InChI is InChI=1S/C16H17N3O2S.CH2O2/c1-10-15(20)18-8-4-6-12(18)16(21)19(10)9-14-17-11-5-2-3-7-13(11)22-14;2-1-3/h2-3,5,7,10,12H,4,6,8-9H2,1H3;1H,(H,2,3)/t10-,12+;/m0./s1.
What are the key properties of (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
(3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid has a molecular weight of 361.42 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid is sourced from PubChem (CID 166599107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).