N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide

C23H18ClN3O2S — CID 2279569

IUPACN-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1C
InChIInChI=1S/C23H18ClN3O2S/c1-13-7-8-15(11-14(13)2)21(28)27-23(30)25-16-9-10-20-19(12-16)26-22(29-20)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeyCYLLQLKSQJUTFY-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.89
Rot. Bonds3

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

N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 2279569) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
PubChem CID2279569
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC NameN-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1C
InChIInChI=1S/C23H18ClN3O2S/c1-13-7-8-15(11-14(13)2)21(28)27-23(30)25-16-9-10-20-19(12-16)26-22(29-20)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeyCYLLQLKSQJUTFY-UHFFFAOYSA-N
XLogP5.89
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.89
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-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
4-butan-2-yloxy-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4268937
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
5-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3276257
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114304
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2281369
3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide
CID 135718120
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1346154
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 5117103
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 21215308
3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17104608

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide (CID 2279569) is N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1C.
What is the InChIKey of N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is CYLLQLKSQJUTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-13-7-8-15(11-14(13)2)21(28)27-23(30)25-16-9-10-20-19(12-16)26-22(29-20)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H2,25,27,28,30).
What are the key properties of N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide?
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 435.94 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 2279569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).