1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea

C17H20N4O4S2 — CID 41131411

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea
SMILESCCc1ccc(-c2nc(C(=O)NNC(=O)N[C@@H]3CCS(=O)(=O)C3)cs2)cc1
InChIInChI=1S/C17H20N4O4S2/c1-2-11-3-5-12(6-4-11)16-19-14(9-26-16)15(22)20-21-17(23)18-13-7-8-27(24,25)10-13/h3-6,9,13H,2,7-8,10H2,1H3,(H,20,22)(H2,18,21,23)/t13-/m1/s1
InChIKeySJUCJGFXDQASOP-CYBMUJFWSA-N
MW408.51 g/mol
LogP1.50
Rot. Bonds4

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea (PubChem CID 41131411) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea
PubChem CID41131411
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea
SMILESCCc1ccc(-c2nc(C(=O)NNC(=O)N[C@@H]3CCS(=O)(=O)C3)cs2)cc1
InChIInChI=1S/C17H20N4O4S2/c1-2-11-3-5-12(6-4-11)16-19-14(9-26-16)15(22)20-21-17(23)18-13-7-8-27(24,25)10-13/h3-6,9,13H,2,7-8,10H2,1H3,(H,20,22)(H2,18,21,23)/t13-/m1/s1
InChIKeySJUCJGFXDQASOP-CYBMUJFWSA-N
XLogP1.50
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 17398664
N'-(5-acetylthiophene-2-carbonyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carbohydrazide
CID 8947613
N'-(4-acetyl-1H-pyrrole-2-carbonyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carbohydrazide
CID 8947550
N-cyclopropyl-2-[2-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]hydrazinyl]-2-oxoacetamide
CID 17392432
N-(1,1-dioxothiolan-3-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 46558909
N'-(2,5-dimethylfuran-3-carbonyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carbohydrazide
CID 26958679
2-(2,3-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 42945606
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111140611
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815676
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 41075358
N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 24683154

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea (CID 41131411) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea is CCc1ccc(-c2nc(C(=O)NNC(=O)N[C@@H]3CCS(=O)(=O)C3)cs2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea?
The InChIKey is SJUCJGFXDQASOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-2-11-3-5-12(6-4-11)16-19-14(9-26-16)15(22)20-21-17(23)18-13-7-8-27(24,25)10-13/h3-6,9,13H,2,7-8,10H2,1H3,(H,20,22)(H2,18,21,23)/t13-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea has a molecular weight of 408.51 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]urea is sourced from PubChem (CID 41131411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).