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

C22H16N4O5S — CID 2277168

IUPACN-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1
InChIInChI=1S/C22H16N4O5S/c1-30-17-9-4-14(5-10-17)21-24-18-12-15(6-11-19(18)31-21)23-22(32)25-20(27)13-2-7-16(8-3-13)26(28)29/h2-12H,1H3,(H2,23,25,27,32)
InChIKeyMULNPEADWQTHLL-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.54
Rot. Bonds5

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

N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide (PubChem CID 2277168) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
PubChem CID2277168
Molecular FormulaC22H16N4O5S
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC NameN-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1
InChIInChI=1S/C22H16N4O5S/c1-30-17-9-4-14(5-10-17)21-24-18-12-15(6-11-19(18)31-21)23-22(32)25-20(27)13-2-7-16(8-3-13)26(28)29/h2-12H,1H3,(H2,23,25,27,32)
InChIKeyMULNPEADWQTHLL-UHFFFAOYSA-N
XLogP4.54
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21168545
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 1136344
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
CID 4502885
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17104372
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3694260
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21168552
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-4-carboxamide
CID 25187792
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide (CID 2277168) is N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1.
What is the InChIKey of N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide?
The InChIKey is MULNPEADWQTHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S/c1-30-17-9-4-14(5-10-17)21-24-18-12-15(6-11-19(18)31-21)23-22(32)25-20(27)13-2-7-16(8-3-13)26(28)29/h2-12H,1H3,(H2,23,25,27,32).
What are the key properties of N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide?
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide has a molecular weight of 448.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 2277168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).