N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide

C18H12N2O2S2 — CID 5125965

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccs1
InChIInChI=1S/C18H12N2O2S2/c21-14-8-7-11(19-17(22)16-6-3-9-23-16)10-12(14)18-20-13-4-1-2-5-15(13)24-18/h1-10,21H,(H,19,22)
InChIKeyXMYGTVQUFOMDHW-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.98
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide (PubChem CID 5125965) has the molecular formula C18H12N2O2S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide
PubChem CID5125965
Molecular FormulaC18H12N2O2S2
Molecular Weight352.44 g/mol
Exact Mass352.03
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccs1
InChIInChI=1S/C18H12N2O2S2/c21-14-8-7-11(19-17(22)16-6-3-9-23-16)10-12(14)18-20-13-4-1-2-5-15(13)24-18/h1-10,21H,(H,19,22)
InChIKeyXMYGTVQUFOMDHW-UHFFFAOYSA-N
XLogP4.98
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide (CID 5125965) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccs1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide?
The InChIKey is XMYGTVQUFOMDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S2/c21-14-8-7-11(19-17(22)16-6-3-9-23-16)10-12(14)18-20-13-4-1-2-5-15(13)24-18/h1-10,21H,(H,19,22).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 5125965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).