(3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C17H20N2O2S — CID 51968612

IUPAC(3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C17H20N2O2S/c1-11-9-12-5-3-4-6-13(12)18(11)16(21)14-10-22-17(2)8-7-15(20)19(14)17/h3-6,11,14H,7-10H2,1-2H3/t11-,14-,17+/m1/s1
InChIKeyTXEASYNZKASMRV-ZLENFMNRSA-N
MW316.43 g/mol
LogP2.42
Rot. Bonds1

About (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

(3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 51968612) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID51968612
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C17H20N2O2S/c1-11-9-12-5-3-4-6-13(12)18(11)16(21)14-10-22-17(2)8-7-15(20)19(14)17/h3-6,11,14H,7-10H2,1-2H3/t11-,14-,17+/m1/s1
InChIKeyTXEASYNZKASMRV-ZLENFMNRSA-N
XLogP2.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R)-2-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]-3-methylidenecyclopropyl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 25358035
(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 94335737
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
7a-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43024937
N,7a-dimethyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51158165
7a-methyl-5-oxo-N-[2-(trifluoromethylsulfanyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 86991780
N-[(2-chlorophenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47004474
(3S,7aS)-N-(furan-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 93235476
(3R,7aR)-N-(furan-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 93235473
(3R,7aS)-7a-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31462570
5-(2-methyl-2,3-dihydroindole-1-carbonyl)piperidin-2-one
CID 112728720

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 51968612) is (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12.
What is the InChIKey of (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is TXEASYNZKASMRV-ZLENFMNRSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-9-12-5-3-4-6-13(12)18(11)16(21)14-10-22-17(2)8-7-15(20)19(14)17/h3-6,11,14H,7-10H2,1-2H3/t11-,14-,17+/m1/s1.
What are the key properties of (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
(3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 316.43 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 51968612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).