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

C19H14N2O2S2 — CID 2447615

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H14N2O2S2/c1-11-8-9-24-17(11)18(23)20-12-6-7-15(22)13(10-12)19-21-14-4-2-3-5-16(14)25-19/h2-10,22H,1H3,(H,20,23)
InChIKeyWGYDGVPXPLIPIR-UHFFFAOYSA-N
MW366.47 g/mol
LogP5.29
Rot. Bonds3

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

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide (PubChem CID 2447615) has the molecular formula C19H14N2O2S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide
PubChem CID2447615
Molecular FormulaC19H14N2O2S2
Molecular Weight366.47 g/mol
Exact Mass366.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H14N2O2S2/c1-11-8-9-24-17(11)18(23)20-12-6-7-15(22)13(10-12)19-21-14-4-2-3-5-16(14)25-19/h2-10,22H,1H3,(H,20,23)
InChIKeyWGYDGVPXPLIPIR-UHFFFAOYSA-N
XLogP5.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.29
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]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide (CID 2447615) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is WGYDGVPXPLIPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S2/c1-11-8-9-24-17(11)18(23)20-12-6-7-15(22)13(10-12)19-21-14-4-2-3-5-16(14)25-19/h2-10,22H,1H3,(H,20,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 5.29, 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]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 2447615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).