N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide

C16H11Cl2N3O2S2 — CID 3417887

IUPACN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C16H11Cl2N3O2S2/c17-10-6-7-11-14(13(10)18)20-16(25-11)21-15(24)19-12(22)8-23-9-4-2-1-3-5-9/h1-7H,8H2,(H2,19,20,21,22,24)
InChIKeyNKDUMMCVJCFZKA-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.50
Rot. Bonds4

About N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide

N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide (PubChem CID 3417887) has the molecular formula C16H11Cl2N3O2S2 and a molecular weight of 412.32 g/mol. Its IUPAC name is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
PubChem CID3417887
Molecular FormulaC16H11Cl2N3O2S2
Molecular Weight412.32 g/mol
Exact Mass410.97
IUPAC NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C16H11Cl2N3O2S2/c17-10-6-7-11-14(13(10)18)20-16(25-11)21-15(24)19-12(22)8-23-9-4-2-1-3-5-9/h1-7H,8H2,(H2,19,20,21,22,24)
InChIKeyNKDUMMCVJCFZKA-UHFFFAOYSA-N
XLogP4.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7192820
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4038292
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 43988757
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 17104536
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
CID 3588320
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4675446
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 16849433
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
CID 960876
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
N-(4-bromo-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7203050

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide (CID 3417887) is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1.
What is the InChIKey of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide?
The InChIKey is NKDUMMCVJCFZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2S2/c17-10-6-7-11-14(13(10)18)20-16(25-11)21-15(24)19-12(22)8-23-9-4-2-1-3-5-9/h1-7H,8H2,(H2,19,20,21,22,24).
What are the key properties of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide?
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide has a molecular weight of 412.32 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 3417887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).