N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide

C25H15Br2N3O4S — CID 5118342

IUPACN-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C25H15Br2N3O4S/c26-15-4-1-13(2-5-15)20-9-10-22(33-20)23(32)30-25(35)28-16-6-8-21-18(12-16)29-24(34-21)14-3-7-19(31)17(27)11-14/h1-12,31H,(H2,28,30,32,35)
InChIKeyZJWPNZAMUBTARU-UHFFFAOYSA-N
MW613.29 g/mol
LogP7.11
Rot. Bonds4

About N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide (PubChem CID 5118342) has the molecular formula C25H15Br2N3O4S and a molecular weight of 613.29 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
PubChem CID5118342
Molecular FormulaC25H15Br2N3O4S
Molecular Weight613.29 g/mol
Exact Mass610.92
IUPAC NameN-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C25H15Br2N3O4S/c26-15-4-1-13(2-5-15)20-9-10-22(33-20)23(32)30-25(35)28-16-6-8-21-18(12-16)29-24(34-21)14-3-7-19(31)17(27)11-14/h1-12,31H,(H2,28,30,32,35)
InChIKeyZJWPNZAMUBTARU-UHFFFAOYSA-N
XLogP7.11
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.29
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5118550
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 5208637
5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 21215397
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 5117103
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316691
5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 137066939
5-(4-bromophenyl)-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 17127606
5-(4-bromophenyl)-N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 23733323
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 5117113
5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 5104424
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5118112

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide (CID 5118342) is N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
The InChIKey is ZJWPNZAMUBTARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Br2N3O4S/c26-15-4-1-13(2-5-15)20-9-10-22(33-20)23(32)30-25(35)28-16-6-8-21-18(12-16)29-24(34-21)14-3-7-19(31)17(27)11-14/h1-12,31H,(H2,28,30,32,35).
What are the key properties of N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide has a molecular weight of 613.29 g/mol, XLogP of 7.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide is sourced from PubChem (CID 5118342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).