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

C30H24ClN3O3S — CID 17314516

IUPACN-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3Cl)nc2c1
InChIInChI=1S/C30H24ClN3O3S/c1-2-19-11-14-27-26(15-19)33-29(37-27)24-17-22(12-13-25(24)31)32-30(38)34-28(35)21-9-6-10-23(16-21)36-18-20-7-4-3-5-8-20/h3-17H,2,18H2,1H3,(H2,32,34,35,38)
InChIKeyFRTZXZDVAGVPKX-UHFFFAOYSA-N
MW542.06 g/mol
LogP7.42
Rot. Bonds7

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

N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17314516) has the molecular formula C30H24ClN3O3S and a molecular weight of 542.06 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17314516
Molecular FormulaC30H24ClN3O3S
Molecular Weight542.06 g/mol
Exact Mass541.12
IUPAC NameN-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3Cl)nc2c1
InChIInChI=1S/C30H24ClN3O3S/c1-2-19-11-14-27-26(15-19)33-29(37-27)24-17-22(12-13-25(24)31)32-30(38)34-28(35)21-9-6-10-23(16-21)36-18-20-7-4-3-5-8-20/h3-17H,2,18H2,1H3,(H2,32,34,35,38)
InChIKeyFRTZXZDVAGVPKX-UHFFFAOYSA-N
XLogP7.42
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 57.42
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-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314513
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 137066900
3-ethoxy-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135718104
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-phenylmethoxybenzamide
CID 135625673
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 43914788
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-phenylmethoxybenzamide
CID 6737667
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314560

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide (CID 17314516) is N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3Cl)nc2c1.
What is the InChIKey of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is FRTZXZDVAGVPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O3S/c1-2-19-11-14-27-26(15-19)33-29(37-27)24-17-22(12-13-25(24)31)32-30(38)34-28(35)21-9-6-10-23(16-21)36-18-20-7-4-3-5-8-20/h3-17H,2,18H2,1H3,(H2,32,34,35,38).
What are the key properties of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 542.06 g/mol, XLogP of 7.42, 7 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-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17314516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).