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

C21H13ClN4O4S — CID 1337209

IUPACN-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H13ClN4O4S/c22-13-7-10-18-16(11-13)24-20(30-18)12-5-8-14(9-6-12)23-21(31)25-19(27)15-3-1-2-4-17(15)26(28)29/h1-11H,(H2,23,25,27,31)
InChIKeyVSTZXGQIWFZZEZ-UHFFFAOYSA-N
MW452.88 g/mol
LogP5.18
Rot. Bonds4

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

N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 1337209) has the molecular formula C21H13ClN4O4S and a molecular weight of 452.88 g/mol. Its IUPAC name is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID1337209
Molecular FormulaC21H13ClN4O4S
Molecular Weight452.88 g/mol
Exact Mass452.03
IUPAC NameN-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H13ClN4O4S/c22-13-7-10-18-16(11-13)24-20(30-18)12-5-8-14(9-6-12)23-21(31)25-19(27)15-3-1-2-4-17(15)26(28)29/h1-11H,(H2,23,25,27,31)
InChIKeyVSTZXGQIWFZZEZ-UHFFFAOYSA-N
XLogP5.18
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.88
LogP ≤ 55.18
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-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17104372
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336937
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 3343969
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315224
N-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 1072986
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1346154
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2172889
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1049579

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide (CID 1337209) is N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide is O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is VSTZXGQIWFZZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O4S/c22-13-7-10-18-16(11-13)24-20(30-18)12-5-8-14(9-6-12)23-21(31)25-19(27)15-3-1-2-4-17(15)26(28)29/h1-11H,(H2,23,25,27,31).
What are the key properties of N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 452.88 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 1337209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).