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

C21H14ClN3O2S — CID 1496927

IUPAC3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClN3O2S/c22-15-8-4-7-14(11-15)19(26)25-21(28)23-16-9-10-18-17(12-16)24-20(27-18)13-5-2-1-3-6-13/h1-12H,(H2,23,25,26,28)
InChIKeyJJTWHBKLIOUULQ-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.28
Rot. Bonds3

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

3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (PubChem CID 1496927) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
PubChem CID1496927
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClN3O2S/c22-15-8-4-7-14(11-15)19(26)25-21(28)23-16-9-10-18-17(12-16)24-20(27-18)13-5-2-1-3-6-13/h1-12H,(H2,23,25,26,28)
InChIKeyJJTWHBKLIOUULQ-UHFFFAOYSA-N
XLogP5.28
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274839
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
3-chloro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496933
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2269824
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340360
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (CID 1496927) is 3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The InChIKey is JJTWHBKLIOUULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c22-15-8-4-7-14(11-15)19(26)25-21(28)23-16-9-10-18-17(12-16)24-20(27-18)13-5-2-1-3-6-13/h1-12H,(H2,23,25,26,28).
What are the key properties of 3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide has a molecular weight of 407.88 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1496927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).