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

C23H18IN3O2S — CID 17315194

IUPAC4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1
InChIInChI=1S/C23H18IN3O2S/c1-2-14-3-5-15(6-4-14)21(28)27-23(30)25-18-11-12-20-19(13-18)26-22(29-20)16-7-9-17(24)10-8-16/h3-13H,2H2,1H3,(H2,25,27,28,30)
InChIKeyBIYJCCAJGUNQKE-UHFFFAOYSA-N
MW527.39 g/mol
LogP5.79
Rot. Bonds4

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

4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 17315194) has the molecular formula C23H18IN3O2S and a molecular weight of 527.39 g/mol. Its IUPAC name is 4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID17315194
Molecular FormulaC23H18IN3O2S
Molecular Weight527.39 g/mol
Exact Mass527.02
IUPAC Name4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1
InChIInChI=1S/C23H18IN3O2S/c1-2-14-3-5-15(6-4-14)21(28)27-23(30)25-18-11-12-20-19(13-18)26-22(29-20)16-7-9-17(24)10-8-16/h3-13H,2H2,1H3,(H2,25,27,28,30)
InChIKeyBIYJCCAJGUNQKE-UHFFFAOYSA-N
XLogP5.79
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 55.79
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'}

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Related Compounds

N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide
CID 3389740
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
CID 137066979
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
CID 43913326
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 23879627
N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-chloro-5-iodobenzamide
CID 3291684
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 2277168

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 17315194) is 4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is CCc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1.
What is the InChIKey of 4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is BIYJCCAJGUNQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18IN3O2S/c1-2-14-3-5-15(6-4-14)21(28)27-23(30)25-18-11-12-20-19(13-18)26-22(29-20)16-7-9-17(24)10-8-16/h3-13H,2H2,1H3,(H2,25,27,28,30).
What are the key properties of 4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 527.39 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17315194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).