N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

C23H18N4O5S — CID 135718037

IUPACN-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O5S/c1-12-7-8-14(10-18(12)27(30)31)21(29)26-23(33)24-15-9-13(2)20(28)16(11-15)22-25-17-5-3-4-6-19(17)32-22/h3-11,28H,1-2H3,(H2,24,26,29,33)
InChIKeyRRGZXQKQVJMYDE-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.85
Rot. Bonds4

About N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide

N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 135718037) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID135718037
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O5S/c1-12-7-8-14(10-18(12)27(30)31)21(29)26-23(33)24-15-9-13(2)20(28)16(11-15)22-25-17-5-3-4-6-19(17)32-22/h3-11,28H,1-2H3,(H2,24,26,29,33)
InChIKeyRRGZXQKQVJMYDE-UHFFFAOYSA-N
XLogP4.85
TPSA130.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336937
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 137118481
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 28873712
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114083
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide
CID 4045949
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
CID 1340129
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]furan-2-carboxamide
CID 135416435
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 137066840
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (CID 135718037) is N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is RRGZXQKQVJMYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-12-7-8-14(10-18(12)27(30)31)21(29)26-23(33)24-15-9-13(2)20(28)16(11-15)22-25-17-5-3-4-6-19(17)32-22/h3-11,28H,1-2H3,(H2,24,26,29,33).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 462.49 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 135718037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).