5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C25H14Cl3N3O2S — CID 17315164

IUPAC5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C25H14Cl3N3O2S/c26-14-11-20(28)22-21(12-14)30-24(33-22)13-4-1-5-15(10-13)29-25(34)31-23(32)18-8-2-7-17-16(18)6-3-9-19(17)27/h1-12H,(H2,29,31,32,34)
InChIKeyZWHCDZHCYSGFPW-UHFFFAOYSA-N
MW526.83 g/mol
LogP7.74
Rot. Bonds3

About 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17315164) has the molecular formula C25H14Cl3N3O2S and a molecular weight of 526.83 g/mol. Its IUPAC name is 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID17315164
Molecular FormulaC25H14Cl3N3O2S
Molecular Weight526.83 g/mol
Exact Mass524.99
IUPAC Name5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C25H14Cl3N3O2S/c26-14-11-20(28)22-21(12-14)30-24(33-22)13-4-1-5-15(10-13)29-25(34)31-23(32)18-8-2-7-17-16(18)6-3-9-19(17)27/h1-12H,(H2,29,31,32,34)
InChIKeyZWHCDZHCYSGFPW-UHFFFAOYSA-N
XLogP7.74
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.83
LogP ≤ 57.74
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

5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113984
4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2282242
4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315369
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17103567
N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334878
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 2183818
5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4666870
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2282337
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 2285609
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 5038968
N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3928148

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17315164) is 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cccc2c(Cl)cccc12.
What is the InChIKey of 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is ZWHCDZHCYSGFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl3N3O2S/c26-14-11-20(28)22-21(12-14)30-24(33-22)13-4-1-5-15(10-13)29-25(34)31-23(32)18-8-2-7-17-16(18)6-3-9-19(17)27/h1-12H,(H2,29,31,32,34).
What are the key properties of 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 526.83 g/mol, XLogP of 7.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17315164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).