3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C26H24BrN3O3S — CID 17127683

IUPAC3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1Br
InChIInChI=1S/C26H24BrN3O3S/c1-4-32-22-11-9-18(13-20(22)27)24(31)30-26(34)28-19-10-12-23-21(14-19)29-25(33-23)17-7-5-16(6-8-17)15(2)3/h5-15H,4H2,1-3H3,(H2,28,30,31,34)
InChIKeyDBXJLXSUEWKLSI-UHFFFAOYSA-N
MW538.47 g/mol
LogP6.91
Rot. Bonds6

About 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 17127683) has the molecular formula C26H24BrN3O3S and a molecular weight of 538.47 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID17127683
Molecular FormulaC26H24BrN3O3S
Molecular Weight538.47 g/mol
Exact Mass537.07
IUPAC Name3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1Br
InChIInChI=1S/C26H24BrN3O3S/c1-4-32-22-11-9-18(13-20(22)27)24(31)30-26(34)28-19-10-12-23-21(14-19)29-25(33-23)17-7-5-16(6-8-17)15(2)3/h5-15H,4H2,1-3H3,(H2,28,30,31,34)
InChIKeyDBXJLXSUEWKLSI-UHFFFAOYSA-N
XLogP6.91
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 56.91
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-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide;hydrate
CID 21211873
3-bromo-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 124542227
3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 21213427
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
3-chloro-4-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2269165
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3652967
5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127669
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 17127683) is 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C(C)C)cc4)nc3c2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is DBXJLXSUEWKLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O3S/c1-4-32-22-11-9-18(13-20(22)27)24(31)30-26(34)28-19-10-12-23-21(14-19)29-25(33-23)17-7-5-16(6-8-17)15(2)3/h5-15H,4H2,1-3H3,(H2,28,30,31,34).
What are the key properties of 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 538.47 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17127683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).