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

C16H13N3O2S2 — CID 137075432

IUPACN-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C16H13N3O2S2/c1-9(20)17-16(22)18-10-6-7-11(13(21)8-10)15-19-12-4-2-3-5-14(12)23-15/h2-8,21H,1H3,(H2,17,18,20,22)
InChIKeyOOCXSCFAGVNDPK-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.50
Rot. Bonds2

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

N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide (PubChem CID 137075432) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
PubChem CID137075432
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C16H13N3O2S2/c1-9(20)17-16(22)18-10-6-7-11(13(21)8-10)15-19-12-4-2-3-5-14(12)23-15/h2-8,21H,1H3,(H2,17,18,20,22)
InChIKeyOOCXSCFAGVNDPK-UHFFFAOYSA-N
XLogP3.50
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 1104009
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 2282153
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22781433
2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
CID 28692152
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,5-diiodobenzamide
CID 3120613

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide (CID 137075432) is N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide?
The InChIKey is OOCXSCFAGVNDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-9(20)17-16(22)18-10-6-7-11(13(21)8-10)15-19-12-4-2-3-5-14(12)23-15/h2-8,21H,1H3,(H2,17,18,20,22).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide?
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide has a molecular weight of 343.43 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 137075432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).