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

C22H16N4O5S — CID 17104372

IUPACN-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCOc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C22H16N4O5S/c1-30-15-10-11-19-17(12-15)24-21(31-19)13-6-8-14(9-7-13)23-22(32)25-20(27)16-4-2-3-5-18(16)26(28)29/h2-12H,1H3,(H2,23,25,27,32)
InChIKeyOSDLCFGQMVQWFU-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.54
Rot. Bonds5

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

N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 17104372) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID17104372
Molecular FormulaC22H16N4O5S
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC NameN-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCOc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C22H16N4O5S/c1-30-15-10-11-19-17(12-15)24-21(31-19)13-6-8-14(9-7-13)23-22(32)25-20(27)16-4-2-3-5-18(16)26(28)29/h2-12H,1H3,(H2,23,25,27,32)
InChIKeyOSDLCFGQMVQWFU-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

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 1337209
5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4666870
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 2277168
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3694260
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21168552
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 2217577
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21168545
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1346154

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide (CID 17104372) is N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide is COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is OSDLCFGQMVQWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S/c1-30-15-10-11-19-17(12-15)24-21(31-19)13-6-8-14(9-7-13)23-22(32)25-20(27)16-4-2-3-5-18(16)26(28)29/h2-12H,1H3,(H2,23,25,27,32).
What are the key properties of N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-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-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 17104372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).