N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide

C15H10N2O2S2 — CID 61075092

IUPACN-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(C#CCO)s1
InChIInChI=1S/C15H10N2O2S2/c18-9-3-4-10-7-8-13(20-10)14(19)17-15-16-11-5-1-2-6-12(11)21-15/h1-2,5-8,18H,9H2,(H,16,17,19)
InChIKeyWRPFBZYLVRDLOS-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.95
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide

N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (PubChem CID 61075092) has the molecular formula C15H10N2O2S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
PubChem CID61075092
Molecular FormulaC15H10N2O2S2
Molecular Weight314.39 g/mol
Exact Mass314.02
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(C#CCO)s1
InChIInChI=1S/C15H10N2O2S2/c18-9-3-4-10-7-8-13(20-10)14(19)17-15-16-11-5-1-2-6-12(11)21-15/h1-2,5-8,18H,9H2,(H,16,17,19)
InChIKeyWRPFBZYLVRDLOS-UHFFFAOYSA-N
XLogP2.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 61075106
N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-[2-(dimethylamino)phenyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 106760628
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
5-(3-hydroxyprop-1-ynyl)-N-(thiadiazol-5-yl)thiophene-2-carboxamide
CID 114913751
5-(2-aminopyrimidin-4-yl)-N-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 11660359
N-(1,3-benzothiazol-2-yl)-4-sulfanylthiophene-2-carboxamide
CID 107021690
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide (CID 61075092) is N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is O=C(Nc1nc2ccccc2s1)c1ccc(C#CCO)s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
The InChIKey is WRPFBZYLVRDLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S2/c18-9-3-4-10-7-8-13(20-10)14(19)17-15-16-11-5-1-2-6-12(11)21-15/h1-2,5-8,18H,9H2,(H,16,17,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 61075092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).