N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide

C22H15ClIN3O2S — CID 17316424

IUPACN-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cc(I)ccc1Cl
InChIInChI=1S/C22H15ClIN3O2S/c23-17-10-9-15(24)11-16(17)20(28)27-22(30)25-12-13-5-7-14(8-6-13)21-26-18-3-1-2-4-19(18)29-21/h1-11H,12H2,(H2,25,27,28,30)
InChIKeyHUAWYUKBGUEKNA-UHFFFAOYSA-N
MW547.81 g/mol
LogP5.56
Rot. Bonds4

About N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide (PubChem CID 17316424) has the molecular formula C22H15ClIN3O2S and a molecular weight of 547.81 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide
PubChem CID17316424
Molecular FormulaC22H15ClIN3O2S
Molecular Weight547.81 g/mol
Exact Mass546.96
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cc(I)ccc1Cl
InChIInChI=1S/C22H15ClIN3O2S/c23-17-10-9-15(24)11-16(17)20(28)27-22(30)25-12-13-5-7-14(8-6-13)21-26-18-3-1-2-4-19(18)29-21/h1-11H,12H2,(H2,25,27,28,30)
InChIKeyHUAWYUKBGUEKNA-UHFFFAOYSA-N
XLogP5.56
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.81
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide
CID 22777679
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 22780746
2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
CID 17336639
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 17114925
5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114047
N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide
CID 3291684
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 2994943
2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102989
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21167261
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
CID 4044248
(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17104406
3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336495

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide (CID 17316424) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide is O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cc(I)ccc1Cl.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide?
The InChIKey is HUAWYUKBGUEKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClIN3O2S/c23-17-10-9-15(24)11-16(17)20(28)27-22(30)25-12-13-5-7-14(8-6-13)21-26-18-3-1-2-4-19(18)29-21/h1-11H,12H2,(H2,25,27,28,30).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide?
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide has a molecular weight of 547.81 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide is sourced from PubChem (CID 17316424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).