5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide

C28H22ClN3O4S — CID 4567355

IUPAC5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc(C)c3O)nc2c1
InChIInChI=1S/C28H22ClN3O4S/c1-3-16-4-9-23-21(13-16)31-27(36-23)20-14-19(12-15(2)25(20)33)30-28(37)32-26(34)24-11-10-22(35-24)17-5-7-18(29)8-6-17/h4-14,33H,3H2,1-2H3,(H2,30,32,34,37)
InChIKeyAVPVUIGKTNWGRB-UHFFFAOYSA-N
MW532.02 g/mol
LogP7.11
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 4567355) has the molecular formula C28H22ClN3O4S and a molecular weight of 532.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide
PubChem CID4567355
Molecular FormulaC28H22ClN3O4S
Molecular Weight532.02 g/mol
Exact Mass531.10
IUPAC Name5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc(C)c3O)nc2c1
InChIInChI=1S/C28H22ClN3O4S/c1-3-16-4-9-23-21(13-16)31-27(36-23)20-14-19(12-15(2)25(20)33)30-28(37)32-26(34)24-11-10-22(35-24)17-5-7-18(29)8-6-17/h4-14,33H,3H2,1-2H3,(H2,30,32,34,37)
InChIKeyAVPVUIGKTNWGRB-UHFFFAOYSA-N
XLogP7.11
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 57.11
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-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3903010
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 137066818
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide
CID 4045949
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
5-(3-chlorophenyl)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137118497
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4590828
5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 135775887
5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 2066705
5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 23882674
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 124542246
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide (CID 4567355) is 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc(C)c3O)nc2c1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is AVPVUIGKTNWGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O4S/c1-3-16-4-9-23-21(13-16)31-27(36-23)20-14-19(12-15(2)25(20)33)30-28(37)32-26(34)24-11-10-22(35-24)17-5-7-18(29)8-6-17/h4-14,33H,3H2,1-2H3,(H2,30,32,34,37).
What are the key properties of 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide?
5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 532.02 g/mol, XLogP of 7.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4567355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).