4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide

C17H17N3O3S — CID 51101260

IUPAC4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)C(=O)OC1(C)C
InChIInChI=1S/C17H17N3O3S/c1-10-13(15(22)23-17(10,2)3)14(21)19-11-5-4-6-12(9-11)20-8-7-18-16(20)24/h4-9H,1-3H3,(H,18,24)(H,19,21)
InChIKeyNVFNDKZMXBSPJQ-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.13
Rot. Bonds3

About 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide

4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide (PubChem CID 51101260) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide.

Molecular Properties

Compound Name4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide
PubChem CID51101260
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)C(=O)OC1(C)C
InChIInChI=1S/C17H17N3O3S/c1-10-13(15(22)23-17(10,2)3)14(21)19-11-5-4-6-12(9-11)20-8-7-18-16(20)24/h4-9H,1-3H3,(H,18,24)(H,19,21)
InChIKeyNVFNDKZMXBSPJQ-UHFFFAOYSA-N
XLogP3.13
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 99782690
2-(2-methoxyethoxy)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyridine-3-carboxamide
CID 51124806
methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46411664
N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide
CID 38781994
4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide
CID 46582621
4-(diethylsulfamoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide
CID 46411605
3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
CID 25337492
3-[(2R,5S)-5-methyloxolan-2-yl]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
CID 99812268
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 46411627
methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
CID 155977251
2-(1H-indol-3-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 38781899
2-benzo[e][1]benzofuran-1-yl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 46582553

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide?
The IUPAC name of 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide (CID 51101260) is 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide.
What is the SMILES notation for 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide?
The canonical SMILES for 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide is CC1=C(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)C(=O)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide?
The InChIKey is NVFNDKZMXBSPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-13(15(22)23-17(10,2)3)14(21)19-11-5-4-6-12(9-11)20-8-7-18-16(20)24/h4-9H,1-3H3,(H,18,24)(H,19,21).
What are the key properties of 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide?
4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide is sourced from PubChem (CID 51101260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).