N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide

C23H14BrN3O3S — CID 1362206

IUPACN-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccco1
InChIInChI=1S/C23H14BrN3O3S/c24-17-7-2-4-14-15(17)5-1-6-16(14)22-26-18-12-13(9-10-19(18)30-22)25-23(31)27-21(28)20-8-3-11-29-20/h1-12H,(H2,25,27,28,31)
InChIKeyOOEAEFGWSVBKMK-UHFFFAOYSA-N
MW492.35 g/mol
LogP6.13
Rot. Bonds3

About N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide

N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 1362206) has the molecular formula C23H14BrN3O3S and a molecular weight of 492.35 g/mol. Its IUPAC name is N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
PubChem CID1362206
Molecular FormulaC23H14BrN3O3S
Molecular Weight492.35 g/mol
Exact Mass490.99
IUPAC NameN-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccco1
InChIInChI=1S/C23H14BrN3O3S/c24-17-7-2-4-14-15(17)5-1-6-16(14)22-26-18-12-13(9-10-19(18)30-22)25-23(31)27-21(28)20-8-3-11-29-20/h1-12H,(H2,25,27,28,31)
InChIKeyOOEAEFGWSVBKMK-UHFFFAOYSA-N
XLogP6.13
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.35
LogP ≤ 56.13
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-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 1109866
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 1299422
5-bromo-2-chloro-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21213447
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
2,3,5,6-tetrafluoro-4-methoxy-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 17316597
5-bromo-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17314348
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 21213436
3-bromo-N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 21213427
5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 5104424
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17316619

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide (CID 1362206) is N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccco1.
What is the InChIKey of N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is OOEAEFGWSVBKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O3S/c24-17-7-2-4-14-15(17)5-1-6-16(14)22-26-18-12-13(9-10-19(18)30-22)25-23(31)27-21(28)20-8-3-11-29-20/h1-12H,(H2,25,27,28,31).
What are the key properties of N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 492.35 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1362206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).