2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide

C18H13Cl3N2O4S — CID 59681837

IUPAC2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCS(=O)(=NC(=O)CCl)c1ccc(-c2coc(=O)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H13Cl3N2O4S/c1-28(26,22-17(24)9-19)13-5-2-11(3-6-13)16-10-27-18(25)23(16)12-4-7-14(20)15(21)8-12/h2-8,10H,9H2,1H3
InChIKeyOOGXZYDOGMIAMJ-UHFFFAOYSA-N
MW459.74 g/mol
LogP4.63
Rot. Bonds4

About 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide

2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide (PubChem CID 59681837) has the molecular formula C18H13Cl3N2O4S and a molecular weight of 459.74 g/mol. Its IUPAC name is 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
PubChem CID59681837
Molecular FormulaC18H13Cl3N2O4S
Molecular Weight459.74 g/mol
Exact Mass457.97
IUPAC Name2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
SMILESCS(=O)(=NC(=O)CCl)c1ccc(-c2coc(=O)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H13Cl3N2O4S/c1-28(26,22-17(24)9-19)13-5-2-11(3-6-13)16-10-27-18(25)23(16)12-4-7-14(20)15(21)8-12/h2-8,10H,9H2,1H3
InChIKeyOOGXZYDOGMIAMJ-UHFFFAOYSA-N
XLogP4.63
TPSA81.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.74
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The IUPAC name of 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide (CID 59681837) is 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide.
What is the SMILES notation for 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The canonical SMILES for 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide is CS(=O)(=NC(=O)CCl)c1ccc(-c2coc(=O)n2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
The InChIKey is OOGXZYDOGMIAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O4S/c1-28(26,22-17(24)9-19)13-5-2-11(3-6-13)16-10-27-18(25)23(16)12-4-7-14(20)15(21)8-12/h2-8,10H,9H2,1H3.
What are the key properties of 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide?
2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide has a molecular weight of 459.74 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazol-4-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 59681837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).