N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide

C24H20FN3O3S — CID 3362946

IUPACN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
SMILESCOc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C24H20FN3O3S/c1-13-10-18-21(11-14(13)2)31-23(26-18)15-8-9-20(30-3)19(12-15)27-24(32)28-22(29)16-6-4-5-7-17(16)25/h4-12H,1-3H3,(H2,27,28,29,32)
InChIKeyZAUIXLZHVCVWSS-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.39
Rot. Bonds4

About N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide

N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide (PubChem CID 3362946) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
PubChem CID3362946
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC NameN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
SMILESCOc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C24H20FN3O3S/c1-13-10-18-21(11-14(13)2)31-23(26-18)15-8-9-20(30-3)19(12-15)27-24(32)28-22(29)16-6-4-5-7-17(16)25/h4-12H,1-3H3,(H2,27,28,29,32)
InChIKeyZAUIXLZHVCVWSS-UHFFFAOYSA-N
XLogP5.39
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.39
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

2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 4270396
3-bromo-N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-methoxybenzamide
CID 3327484
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3327489
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1209262
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide
CID 17092519
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2284680
N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 17114960
4-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide
CID 3322598
N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide
CID 2481063

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide (CID 3362946) is N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide is COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccccc1F.
What is the InChIKey of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is ZAUIXLZHVCVWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-13-10-18-21(11-14(13)2)31-23(26-18)15-8-9-20(30-3)19(12-15)27-24(32)28-22(29)16-6-4-5-7-17(16)25/h4-12H,1-3H3,(H2,27,28,29,32).
What are the key properties of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide?
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 449.51 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 3362946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).