N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide

C23H15N3O3S — CID 1340360

IUPACN-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc2ccccc2o1
InChIInChI=1S/C23H15N3O3S/c27-21(20-12-15-8-4-5-9-18(15)28-20)26-23(30)24-16-10-11-19-17(13-16)25-22(29-19)14-6-2-1-3-7-14/h1-13H,(H2,24,26,27,30)
InChIKeySQOJVQBJZSBWQJ-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.37
Rot. Bonds3

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

N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1340360) has the molecular formula C23H15N3O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1340360
Molecular FormulaC23H15N3O3S
Molecular Weight413.46 g/mol
Exact Mass413.08
IUPAC NameN-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc2ccccc2o1
InChIInChI=1S/C23H15N3O3S/c27-21(20-12-15-8-4-5-9-18(15)28-20)26-23(30)24-16-10-11-19-17(13-16)25-22(29-19)14-6-2-1-3-7-14/h1-13H,(H2,24,26,27,30)
InChIKeySQOJVQBJZSBWQJ-UHFFFAOYSA-N
XLogP5.37
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.37
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-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 5208637
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4260996
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 135718019
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 17099835
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274839
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzofuran-2-carboxamide
CID 17163340
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 22782709
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-1-benzofuran-2-carboxamide
CID 1256505
2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21209235

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 1340360) is N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc2ccccc2o1.
What is the InChIKey of N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is SQOJVQBJZSBWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3S/c27-21(20-12-15-8-4-5-9-18(15)28-20)26-23(30)24-16-10-11-19-17(13-16)25-22(29-19)14-6-2-1-3-7-14/h1-13H,(H2,24,26,27,30).
What are the key properties of N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide?
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1340360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).