(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C18H19N3O3S2 — CID 135915893

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCc2sccc2[C@H]1C
InChIInChI=1S/C18H19N3O3S2/c1-11(18(22)21-9-7-15-13(12(21)2)8-10-25-15)19-17-14-5-3-4-6-16(14)26(23,24)20-17/h3-6,8,10-12H,7,9H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyZIESQFYTMCGYIF-NWDGAFQWSA-N
MW389.50 g/mol
LogP2.32
Rot. Bonds2

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 135915893) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID135915893
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCc2sccc2[C@H]1C
InChIInChI=1S/C18H19N3O3S2/c1-11(18(22)21-9-7-15-13(12(21)2)8-10-25-15)19-17-14-5-3-4-6-16(14)26(23,24)20-17/h3-6,8,10-12H,7,9H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyZIESQFYTMCGYIF-NWDGAFQWSA-N
XLogP2.32
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135680039
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one
CID 155959430
2,2-difluoro-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 103604023
1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine
CID 135665519
N'-hydroxy-3-methyl-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)butanimidamide
CID 76923749
3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 135665527
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
N-[1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 71943345
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 135814070
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135659947
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135550377
[(1S)-2-oxocyclohexyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 135915893) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCc2sccc2[C@H]1C.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is ZIESQFYTMCGYIF-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-11(18(22)21-9-7-15-13(12(21)2)8-10-25-15)19-17-14-5-3-4-6-16(14)26(23,24)20-17/h3-6,8,10-12H,7,9H2,1-2H3,(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 389.50 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 135915893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).