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

C24H20ClN3O4S — CID 135775887

IUPAC5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3O)nc2c1
InChIInChI=1S/C24H20ClN3O4S/c1-3-13-4-8-21-18(10-13)27-23(32-21)16-12-15(6-7-19(16)29)26-24(33)28-22(30)17-11-14(25)5-9-20(17)31-2/h4-12,29H,3H2,1-2H3,(H2,26,28,30,33)
InChIKeyXWVDLXZQMMIXGY-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.55
Rot. Bonds5

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

5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 135775887) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID135775887
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3O)nc2c1
InChIInChI=1S/C24H20ClN3O4S/c1-3-13-4-8-21-18(10-13)27-23(32-21)16-12-15(6-7-19(16)29)26-24(33)28-22(30)17-11-14(25)5-9-20(17)31-2/h4-12,29H,3H2,1-2H3,(H2,26,28,30,33)
InChIKeyXWVDLXZQMMIXGY-UHFFFAOYSA-N
XLogP5.55
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]propanamide
CID 137156685
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
CID 137066979
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 135718121
5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4507024
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
3-ethoxy-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135718104
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515
5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 43913292
5-(3-chlorophenyl)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137118497
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 135775823

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide (CID 135775887) is 5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3O)nc2c1.
What is the InChIKey of 5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is XWVDLXZQMMIXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-3-13-4-8-21-18(10-13)27-23(32-21)16-12-15(6-7-19(16)29)26-24(33)28-22(30)17-11-14(25)5-9-20(17)31-2/h4-12,29H,3H2,1-2H3,(H2,26,28,30,33).
What are the key properties of 5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 481.96 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 135775887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).