N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide

C22H16BrN3O3S2 — CID 4154481

IUPACN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H16BrN3O3S2/c23-13-5-8-15(9-6-13)29-12-20(28)26-22(30)24-14-7-10-18(27)16(11-14)21-25-17-3-1-2-4-19(17)31-21/h1-11,27H,12H2,(H2,24,26,28,30)
InChIKeyFPSZOBWNUQXVQB-UHFFFAOYSA-N
MW514.43 g/mol
LogP5.32
Rot. Bonds5

About N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide (PubChem CID 4154481) has the molecular formula C22H16BrN3O3S2 and a molecular weight of 514.43 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide
PubChem CID4154481
Molecular FormulaC22H16BrN3O3S2
Molecular Weight514.43 g/mol
Exact Mass512.98
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H16BrN3O3S2/c23-13-5-8-15(9-6-13)29-12-20(28)26-22(30)24-14-7-10-18(27)16(11-14)21-25-17-3-1-2-4-19(17)31-21/h1-11,27H,12H2,(H2,24,26,28,30)
InChIKeyFPSZOBWNUQXVQB-UHFFFAOYSA-N
XLogP5.32
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
CID 3905750
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1280303
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide (CID 4154481) is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide is O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide?
The InChIKey is FPSZOBWNUQXVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O3S2/c23-13-5-8-15(9-6-13)29-12-20(28)26-22(30)24-14-7-10-18(27)16(11-14)21-25-17-3-1-2-4-19(17)31-21/h1-11,27H,12H2,(H2,24,26,28,30).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide?
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide has a molecular weight of 514.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-(4-bromophenoxy)acetamide is sourced from PubChem (CID 4154481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).