N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C23H14ClN3O3S — CID 4260996

IUPACN-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cc2ccccc2o1
InChIInChI=1S/C23H14ClN3O3S/c24-16-10-9-14(12-15(16)22-26-17-6-2-4-8-19(17)30-22)25-23(31)27-21(28)20-11-13-5-1-3-7-18(13)29-20/h1-12H,(H2,25,27,28,31)
InChIKeyHGNVXULVNPLIML-UHFFFAOYSA-N
MW447.90 g/mol
LogP6.02
Rot. Bonds3

About N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 4260996) has the molecular formula C23H14ClN3O3S and a molecular weight of 447.90 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID4260996
Molecular FormulaC23H14ClN3O3S
Molecular Weight447.90 g/mol
Exact Mass447.04
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cc2ccccc2o1
InChIInChI=1S/C23H14ClN3O3S/c24-16-10-9-14(12-15(16)22-26-17-6-2-4-8-19(17)30-22)25-23(31)27-21(28)20-11-13-5-1-3-7-18(13)29-20/h1-12H,(H2,25,27,28,31)
InChIKeyHGNVXULVNPLIML-UHFFFAOYSA-N
XLogP6.02
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.90
LogP ≤ 56.02
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-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea
CID 50880019
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 2279174
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340360
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 3124109
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 135718019
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 5208637
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 4260996) is N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cc2ccccc2o1.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is HGNVXULVNPLIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O3S/c24-16-10-9-14(12-15(16)22-26-17-6-2-4-8-19(17)30-22)25-23(31)27-21(28)20-11-13-5-1-3-7-18(13)29-20/h1-12H,(H2,25,27,28,31).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 447.90 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4260996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).