3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

C16H16ClN3O4S2 — CID 6597474

IUPAC3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H16ClN3O4S2/c1-9-13(14(20-24-9)11-4-2-3-5-12(11)17)15(21)19-16(25)18-10-6-7-26(22,23)8-10/h2-5,10H,6-8H2,1H3,(H2,18,19,21,25)/t10-/m0/s1
InChIKeyZBTBQPSHEFAKKH-JTQLQIEISA-N
MW413.91 g/mol
LogP2.09
Rot. Bonds3

About 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 6597474) has the molecular formula C16H16ClN3O4S2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID6597474
Molecular FormulaC16H16ClN3O4S2
Molecular Weight413.91 g/mol
Exact Mass413.03
IUPAC Name3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H16ClN3O4S2/c1-9-13(14(20-24-9)11-4-2-3-5-12(11)17)15(21)19-16(25)18-10-6-7-26(22,23)8-10/h2-5,10H,6-8H2,1H3,(H2,18,19,21,25)/t10-/m0/s1
InChIKeyZBTBQPSHEFAKKH-JTQLQIEISA-N
XLogP2.09
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3508122
N-(4-aminocyclohexyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119476843
3-(2-chlorophenyl)-N-(3-hydroxycyclohexyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71786212
3-(2-chlorophenyl)-N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 95985195
4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
CID 42473109
3-(2-chlorophenyl)-5-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-oxazole-4-carboxamide
CID 2120638
2-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 42580894
3-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 78886764
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
3-(2-chlorophenyl)-N-(2-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2996672
3-(2-chlorophenyl)-N'-(furan-2-carbonyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 9366641

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 6597474) is 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is ZBTBQPSHEFAKKH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClN3O4S2/c1-9-13(14(20-24-9)11-4-2-3-5-12(11)17)15(21)19-16(25)18-10-6-7-26(22,23)8-10/h2-5,10H,6-8H2,1H3,(H2,18,19,21,25)/t10-/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 6597474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).