N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide

C29H19N3O2S — CID 5038968

IUPACN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cccc2ccccc12
InChIInChI=1S/C29H19N3O2S/c33-27(24-14-6-9-18-7-1-3-12-22(18)24)32-29(35)30-21-11-5-10-20(17-21)28-31-26-23-13-4-2-8-19(23)15-16-25(26)34-28/h1-17H,(H2,30,32,33,35)
InChIKeyGXJPFIISHLOHBQ-UHFFFAOYSA-N
MW473.56 g/mol
LogP6.93
Rot. Bonds3

About N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide

N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 5038968) has the molecular formula C29H19N3O2S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID5038968
Molecular FormulaC29H19N3O2S
Molecular Weight473.56 g/mol
Exact Mass473.12
IUPAC NameN-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cccc2ccccc12
InChIInChI=1S/C29H19N3O2S/c33-27(24-14-6-9-18-7-1-3-12-22(18)24)32-29(35)30-21-11-5-10-20(17-21)28-31-26-23-13-4-2-8-19(23)15-16-25(26)34-28/h1-17H,(H2,30,32,33,35)
InChIKeyGXJPFIISHLOHBQ-UHFFFAOYSA-N
XLogP6.93
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide
CID 4566084
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)naphthalene-1-carboxamide
CID 3314222
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 3587754
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide
CID 4590665
(E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6035813
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2,5-dichlorobenzamide
CID 39380118
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methoxybenzamide
CID 1047424
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-chlorobenzamide
CID 40619533
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-3,5-dichloro-2-methoxybenzamide
CID 39380434
N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 4523636
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)pyridine-3-carboxamide
CID 5109367
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2175786

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide (CID 5038968) is N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cccc2ccccc12.
What is the InChIKey of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is GXJPFIISHLOHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O2S/c33-27(24-14-6-9-18-7-1-3-12-22(18)24)32-29(35)30-21-11-5-10-20(17-21)28-31-26-23-13-4-2-8-19(23)15-16-25(26)34-28/h1-17H,(H2,30,32,33,35).
What are the key properties of N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 6.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 5038968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).