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

C23H17Cl2N3O3S — CID 2289137

IUPACN-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1
InChIInChI=1S/C23H17Cl2N3O3S/c1-2-30-16-7-3-13(4-8-16)21(29)28-23(32)26-15-6-9-18(25)17(12-15)22-27-19-11-14(24)5-10-20(19)31-22/h3-12H,2H2,1H3,(H2,26,28,29,32)
InChIKeyBGSAYNZFPSBVGQ-UHFFFAOYSA-N
MW486.38 g/mol
LogP6.33
Rot. Bonds5

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

N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 2289137) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID2289137
Molecular FormulaC23H17Cl2N3O3S
Molecular Weight486.38 g/mol
Exact Mass485.04
IUPAC NameN-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1
InChIInChI=1S/C23H17Cl2N3O3S/c1-2-30-16-7-3-13(4-8-16)21(29)28-23(32)26-15-6-9-18(25)17(12-15)22-27-19-11-14(24)5-10-20(19)31-22/h3-12H,2H2,1H3,(H2,26,28,29,32)
InChIKeyBGSAYNZFPSBVGQ-UHFFFAOYSA-N
XLogP6.33
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-ethoxybenzamide
CID 2275762
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 17104611
5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4507024
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066
4-butan-2-yloxy-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4268937
3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide
CID 135718120
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775787

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide (CID 2289137) is N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1.
What is the InChIKey of N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is BGSAYNZFPSBVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c1-2-30-16-7-3-13(4-8-16)21(29)28-23(32)26-15-6-9-18(25)17(12-15)22-27-19-11-14(24)5-10-20(19)31-22/h3-12H,2H2,1H3,(H2,26,28,29,32).
What are the key properties of N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide?
N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 486.38 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 2289137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).