N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide

C18H11N3O4S2 — CID 3499792

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C18H11N3O4S2/c22-13-6-5-10(19-17(23)15-7-8-16(26-15)21(24)25)9-11(13)18-20-12-3-1-2-4-14(12)27-18/h1-9,22H,(H,19,23)
InChIKeyBXDSPDAWDBNJAD-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.89
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 3499792) has the molecular formula C18H11N3O4S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide
PubChem CID3499792
Molecular FormulaC18H11N3O4S2
Molecular Weight397.44 g/mol
Exact Mass397.02
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C18H11N3O4S2/c22-13-6-5-10(19-17(23)15-7-8-16(26-15)21(24)25)9-11(13)18-20-12-3-1-2-4-14(12)27-18/h1-9,22H,(H,19,23)
InChIKeyBXDSPDAWDBNJAD-UHFFFAOYSA-N
XLogP4.89
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide (CID 3499792) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is BXDSPDAWDBNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4S2/c22-13-6-5-10(19-17(23)15-7-8-16(26-15)21(24)25)9-11(13)18-20-12-3-1-2-4-14(12)27-18/h1-9,22H,(H,19,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 3499792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).