5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide

C24H20ClN3O4S — CID 4507024

IUPAC5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3o2)cc1
InChIInChI=1S/C24H20ClN3O4S/c1-3-31-17-8-4-14(5-9-17)23-27-19-13-16(7-11-21(19)32-23)26-24(33)28-22(29)18-12-15(25)6-10-20(18)30-2/h4-13H,3H2,1-2H3,(H2,26,28,29,33)
InChIKeyXQGXKZFPFKKVQE-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.68
Rot. Bonds6

About 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide

5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide (PubChem CID 4507024) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
PubChem CID4507024
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3o2)cc1
InChIInChI=1S/C24H20ClN3O4S/c1-3-31-17-8-4-14(5-9-17)23-27-19-13-16(7-11-21(19)32-23)26-24(33)28-22(29)18-12-15(25)6-10-20(18)30-2/h4-13H,3H2,1-2H3,(H2,26,28,29,33)
InChIKeyXQGXKZFPFKKVQE-UHFFFAOYSA-N
XLogP5.68
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.68
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

N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 43913292
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2289137
5-chloro-2-methoxy-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 1367090
5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 135775887
3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3652967
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 17104611
5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2284680
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127670

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide (CID 4507024) is 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide is CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3o2)cc1.
What is the InChIKey of 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is XQGXKZFPFKKVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-3-31-17-8-4-14(5-9-17)23-27-19-13-16(7-11-21(19)32-23)26-24(33)28-22(29)18-12-15(25)6-10-20(18)30-2/h4-13H,3H2,1-2H3,(H2,26,28,29,33).
What are the key properties of 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 481.96 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 4507024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).