N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide

C24H20IN3O3S — CID 43913326

IUPACN-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1
InChIInChI=1S/C24H20IN3O3S/c1-2-12-30-19-9-6-15(7-10-19)22(29)28-24(32)26-18-8-11-21-20(14-18)27-23(31-21)16-4-3-5-17(25)13-16/h3-11,13-14H,2,12H2,1H3,(H2,26,28,29,32)
InChIKeyHEEZPOANWSAPPF-UHFFFAOYSA-N
MW557.41 g/mol
LogP6.01
Rot. Bonds6

About N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide

N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide (PubChem CID 43913326) has the molecular formula C24H20IN3O3S and a molecular weight of 557.41 g/mol. Its IUPAC name is N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
PubChem CID43913326
Molecular FormulaC24H20IN3O3S
Molecular Weight557.41 g/mol
Exact Mass557.03
IUPAC NameN-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1
InChIInChI=1S/C24H20IN3O3S/c1-2-12-30-19-9-6-15(7-10-19)22(29)28-24(32)26-18-8-11-21-20(14-18)27-23(31-21)16-4-3-5-17(25)13-16/h3-11,13-14H,2,12H2,1H3,(H2,26,28,29,32)
InChIKeyHEEZPOANWSAPPF-UHFFFAOYSA-N
XLogP6.01
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 23908646
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 43913624
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide
CID 23937296
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 43914788
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 17104611
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 43914698
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17315194
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide
CID 3389740
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4029230

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide (CID 43913326) is N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1.
What is the InChIKey of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is HEEZPOANWSAPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN3O3S/c1-2-12-30-19-9-6-15(7-10-19)22(29)28-24(32)26-18-8-11-21-20(14-18)27-23(31-21)16-4-3-5-17(25)13-16/h3-11,13-14H,2,12H2,1H3,(H2,26,28,29,32).
What are the key properties of N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide?
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 557.41 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 43913326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).