5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide

C28H21Cl2N3O3S — CID 17315297

IUPAC5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1cc2nc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3C)oc2cc1C
InChIInChI=1S/C28H21Cl2N3O3S/c1-14-11-22-25(12-15(14)2)36-27(31-22)18-5-4-6-21(16(18)3)32-28(37)33-26(34)24-10-9-23(35-24)17-7-8-19(29)20(30)13-17/h4-13H,1-3H3,(H2,32,33,34,37)
InChIKeyBIERSLALAZZLEV-UHFFFAOYSA-N
MW550.47 g/mol
LogP8.11
Rot. Bonds4

About 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide

5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17315297) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17315297
Molecular FormulaC28H21Cl2N3O3S
Molecular Weight550.47 g/mol
Exact Mass549.07
IUPAC Name5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1cc2nc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3C)oc2cc1C
InChIInChI=1S/C28H21Cl2N3O3S/c1-14-11-22-25(12-15(14)2)36-27(31-22)18-5-4-6-21(16(18)3)32-28(37)33-26(34)24-10-9-23(35-24)17-7-8-19(29)20(30)13-17/h4-13H,1-3H3,(H2,32,33,34,37)
InChIKeyBIERSLALAZZLEV-UHFFFAOYSA-N
XLogP8.11
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3903010
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
5-(3-chloro-4-methylphenyl)-N-(quinolin-8-ylcarbamothioyl)furan-2-carboxamide
CID 5206936
5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 2066705
4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
CID 21211855
5-(3-chloro-4-fluorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide
CID 17092477
5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 22780591
5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide
CID 17092473
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3668671

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (CID 17315297) is 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)c3C)oc2cc1C.
What is the InChIKey of 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is BIERSLALAZZLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-14-11-22-25(12-15(14)2)36-27(31-22)18-5-4-6-21(16(18)3)32-28(37)33-26(34)24-10-9-23(35-24)17-7-8-19(29)20(30)13-17/h4-13H,1-3H3,(H2,32,33,34,37).
What are the key properties of 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 550.47 g/mol, XLogP of 8.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17315297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).