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

C22H17N3O3S2 — CID 1346800

IUPACN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H17N3O3S2/c26-18-11-10-14(12-16(18)21-24-17-8-4-5-9-19(17)30-21)23-22(29)25-20(27)13-28-15-6-2-1-3-7-15/h1-12,26H,13H2,(H2,23,25,27,29)
InChIKeyIELMOULOCCNYLE-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.56
Rot. Bonds5

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

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 1346800) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
PubChem CID1346800
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H17N3O3S2/c26-18-11-10-14(12-16(18)21-24-17-8-4-5-9-19(17)30-21)23-22(29)25-20(27)13-28-15-6-2-1-3-7-15/h1-12,26H,13H2,(H2,23,25,27,29)
InChIKeyIELMOULOCCNYLE-UHFFFAOYSA-N
XLogP4.56
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.56
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-(4-bromophenoxy)acetamide
CID 4154481
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1224431
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
CID 3905750
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1207653
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
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-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-benzylsulfanylacetamide
CID 136637994

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide (CID 1346800) is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is IELMOULOCCNYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c26-18-11-10-14(12-16(18)21-24-17-8-4-5-9-19(17)30-21)23-22(29)25-20(27)13-28-15-6-2-1-3-7-15/h1-12,26H,13H2,(H2,23,25,27,29).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide?
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 435.53 g/mol, XLogP of 4.56, 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-phenoxyacetamide is sourced from PubChem (CID 1346800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).