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

C27H19BrClN3O3S — CID 21213427

IUPAC3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1Br
InChIInChI=1S/C27H19BrClN3O3S/c1-2-34-23-11-9-15(13-20(23)28)25(33)32-27(36)30-16-10-12-24-22(14-16)31-26(35-24)19-7-3-6-18-17(19)5-4-8-21(18)29/h3-14H,2H2,1H3,(H2,30,32,33,36)
InChIKeyUCPRRHRDQNSLCT-UHFFFAOYSA-N
MW580.89 g/mol
LogP7.59
Rot. Bonds5

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

3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 21213427) has the molecular formula C27H19BrClN3O3S and a molecular weight of 580.89 g/mol. Its IUPAC name is 3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
PubChem CID21213427
Molecular FormulaC27H19BrClN3O3S
Molecular Weight580.89 g/mol
Exact Mass579.00
IUPAC Name3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1Br
InChIInChI=1S/C27H19BrClN3O3S/c1-2-34-23-11-9-15(13-20(23)28)25(33)32-27(36)30-16-10-12-24-22(14-16)31-26(35-24)19-7-3-6-18-17(19)5-4-8-21(18)29/h3-14H,2H2,1H3,(H2,30,32,33,36)
InChIKeyUCPRRHRDQNSLCT-UHFFFAOYSA-N
XLogP7.59
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 57.59
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-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 21213415
3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127683
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21213447
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide;hydrate
CID 21211873
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17316619
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 21213436
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 43914765
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 21213469

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide (CID 21213427) is 3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is UCPRRHRDQNSLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrClN3O3S/c1-2-34-23-11-9-15(13-20(23)28)25(33)32-27(36)30-16-10-12-24-22(14-16)31-26(35-24)19-7-3-6-18-17(19)5-4-8-21(18)29/h3-14H,2H2,1H3,(H2,30,32,33,36).
What are the key properties of 3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide?
3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 580.89 g/mol, XLogP of 7.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 21213427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).