N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide

C22H16BrN3O2S2 — CID 4508519

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H16BrN3O2S2/c1-28-18-11-10-13(21-24-16-8-4-5-9-19(16)30-21)12-17(18)25-22(29)26-20(27)14-6-2-3-7-15(14)23/h2-12H,1H3,(H2,25,26,27,29)
InChIKeyWYZWALKYWIIXPW-UHFFFAOYSA-N
MW498.43 g/mol
LogP5.86
Rot. Bonds4

About N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide (PubChem CID 4508519) has the molecular formula C22H16BrN3O2S2 and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
PubChem CID4508519
Molecular FormulaC22H16BrN3O2S2
Molecular Weight498.43 g/mol
Exact Mass496.99
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H16BrN3O2S2/c1-28-18-11-10-13(21-24-16-8-4-5-9-19(16)30-21)12-17(18)25-22(29)26-20(27)14-6-2-3-7-15(14)23/h2-12H,1H3,(H2,25,26,27,29)
InChIKeyWYZWALKYWIIXPW-UHFFFAOYSA-N
XLogP5.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.86
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-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
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-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide (CID 4508519) is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide?
The InChIKey is WYZWALKYWIIXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O2S2/c1-28-18-11-10-13(21-24-16-8-4-5-9-19(16)30-21)12-17(18)25-22(29)26-20(27)14-6-2-3-7-15(14)23/h2-12H,1H3,(H2,25,26,27,29).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide has a molecular weight of 498.43 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-bromobenzamide is sourced from PubChem (CID 4508519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).