1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

C17H20N2O3S2 — CID 99629535

IUPAC1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCOc1cccc([C@H]2CN(C(=O)Cc3sc(=S)[nH]c3C)CCO2)c1
InChIInChI=1S/C17H20N2O3S2/c1-11-15(24-17(23)18-11)9-16(20)19-6-7-22-14(10-19)12-4-3-5-13(8-12)21-2/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,18,23)/t14-/m1/s1
InChIKeyREUAGXAPMOULDI-CQSZACIVSA-N
MW364.49 g/mol
LogP3.27
Rot. Bonds4

About 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (PubChem CID 99629535) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
PubChem CID99629535
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCOc1cccc([C@H]2CN(C(=O)Cc3sc(=S)[nH]c3C)CCO2)c1
InChIInChI=1S/C17H20N2O3S2/c1-11-15(24-17(23)18-11)9-16(20)19-6-7-22-14(10-19)12-4-3-5-13(8-12)21-2/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,18,23)/t14-/m1/s1
InChIKeyREUAGXAPMOULDI-CQSZACIVSA-N
XLogP3.27
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxyphenyl)morpholin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 136547163
(2S)-2-amino-1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-3-methylbutan-1-one
CID 99852551
(5-chlorothiophen-2-yl)-[(2R)-2-(3-methoxyphenyl)morpholin-4-yl]methanone
CID 124573395
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(2-phenylmorpholin-4-yl)ethanone
CID 110354510
2-(3-methoxyphenoxy)-1-[2-(4-methylphenyl)morpholin-4-yl]ethanone
CID 121134803
(2R)-2-amino-1-[(2R)-2-(3-methoxyphenyl)morpholin-4-yl]hexan-1-one
CID 97341648
2-amino-1-[2-(3-methoxyphenyl)morpholin-4-yl]hexan-1-one;hydrochloride
CID 75449543
2-(4-hydroxyphenyl)-1-[(2R)-2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]ethanone
CID 95545231
N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 47127751
2-(4-fluorophenyl)-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 84524231
3-amino-1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]propan-1-one;hydrochloride
CID 154892310
1-[(2R)-2-(4-amino-6-methyl-2-pyridinyl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone
CID 125010044

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (CID 99629535) is 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is COc1cccc([C@H]2CN(C(=O)Cc3sc(=S)[nH]c3C)CCO2)c1.
What is the InChIKey of 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The InChIKey is REUAGXAPMOULDI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-11-15(24-17(23)18-11)9-16(20)19-6-7-22-14(10-19)12-4-3-5-13(8-12)21-2/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,18,23)/t14-/m1/s1.
What are the key properties of 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone has a molecular weight of 364.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 99629535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).