N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

C12H17N3O4S2 — CID 108527056

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCc1nc(NC(=O)C(=O)N(C)C2CCS(=O)(=O)C2)sc1C
InChIInChI=1S/C12H17N3O4S2/c1-7-8(2)20-12(13-7)14-10(16)11(17)15(3)9-4-5-21(18,19)6-9/h9H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyWMHVDJRJYLQPRL-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.34
Rot. Bonds2

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (PubChem CID 108527056) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
PubChem CID108527056
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCc1nc(NC(=O)C(=O)N(C)C2CCS(=O)(=O)C2)sc1C
InChIInChI=1S/C12H17N3O4S2/c1-7-8(2)20-12(13-7)14-10(16)11(17)15(3)9-4-5-21(18,19)6-9/h9H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyWMHVDJRJYLQPRL-UHFFFAOYSA-N
XLogP0.34
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7222640
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127
N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108985725
N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108520426
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 125154915
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(4-methylpiperazin-1-yl)oxamide
CID 108527125
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide
CID 108524192
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 93224613

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (CID 108527056) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is Cc1nc(NC(=O)C(=O)N(C)C2CCS(=O)(=O)C2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The InChIKey is WMHVDJRJYLQPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-7-8(2)20-12(13-7)14-10(16)11(17)15(3)9-4-5-21(18,19)6-9/h9H,4-6H2,1-3H3,(H,13,14,16).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide has a molecular weight of 331.42 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is sourced from PubChem (CID 108527056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).