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

C21H13FN4O4S — CID 1136344

IUPACN-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13FN4O4S/c22-16-4-2-1-3-15(16)20-24-17-11-13(7-10-18(17)30-20)23-21(31)25-19(27)12-5-8-14(9-6-12)26(28)29/h1-11H,(H2,23,25,27,31)
InChIKeyMNMTXPXPOILXEL-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.67
Rot. Bonds4

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

N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide (PubChem CID 1136344) has the molecular formula C21H13FN4O4S and a molecular weight of 436.42 g/mol. Its IUPAC name is N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
PubChem CID1136344
Molecular FormulaC21H13FN4O4S
Molecular Weight436.42 g/mol
Exact Mass436.06
IUPAC NameN-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13FN4O4S/c22-16-4-2-1-3-15(16)20-24-17-11-13(7-10-18(17)30-20)23-21(31)25-19(27)12-5-8-14(9-6-12)26(28)29/h1-11H,(H2,23,25,27,31)
InChIKeyMNMTXPXPOILXEL-UHFFFAOYSA-N
XLogP4.67
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21167555
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 2277168
5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 5104424
5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide
CID 1017567
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide
CID 21232950
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide
CID 23793460
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
CID 1340129
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-fluorobenzamide
CID 21215344
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 21215308

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide (CID 1136344) is N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide?
The InChIKey is MNMTXPXPOILXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4O4S/c22-16-4-2-1-3-15(16)20-24-17-11-13(7-10-18(17)30-20)23-21(31)25-19(27)12-5-8-14(9-6-12)26(28)29/h1-11H,(H2,23,25,27,31).
What are the key properties of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide?
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide has a molecular weight of 436.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 1136344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).