N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide

C22H16IN3O2S2 — CID 3905750

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(I)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16IN3O2S2/c23-14-10-11-17(16(12-14)21-24-18-8-4-5-9-19(18)30-21)25-22(29)26-20(27)13-28-15-6-2-1-3-7-15/h1-12H,13H2,(H2,25,26,27,29)
InChIKeyMRWOMJBLBLTBHS-UHFFFAOYSA-N
MW545.43 g/mol
LogP5.46
Rot. Bonds5

About N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide

N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 3905750) has the molecular formula C22H16IN3O2S2 and a molecular weight of 545.43 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
PubChem CID3905750
Molecular FormulaC22H16IN3O2S2
Molecular Weight545.43 g/mol
Exact Mass544.97
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(I)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16IN3O2S2/c23-14-10-11-17(16(12-14)21-24-18-8-4-5-9-19(18)30-21)25-22(29)26-20(27)13-28-15-6-2-1-3-7-15/h1-12H,13H2,(H2,25,26,27,29)
InChIKeyMRWOMJBLBLTBHS-UHFFFAOYSA-N
XLogP5.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 55.46
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-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3949005
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3248575
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide
CID 3897412
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
CID 3358025
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
CID 3381705
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 4154481
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-(4-ethylphenoxy)acetamide
CID 4508681

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide (CID 3905750) is N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1ccc(I)cc1-c1nc2ccccc2s1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is MRWOMJBLBLTBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16IN3O2S2/c23-14-10-11-17(16(12-14)21-24-18-8-4-5-9-19(18)30-21)25-22(29)26-20(27)13-28-15-6-2-1-3-7-15/h1-12H,13H2,(H2,25,26,27,29).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide?
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 545.43 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 3905750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).