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

C18H14N2O4S — CID 3351346

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1=COCCO1
InChIInChI=1S/C18H14N2O4S/c21-14-9-11(19-17(22)15-10-23-7-8-24-15)5-6-12(14)18-20-13-3-1-2-4-16(13)25-18/h1-6,9-10,21H,7-8H2,(H,19,22)
InChIKeyBNFAJCDPPMQCGV-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.50
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 3351346) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID3351346
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1=COCCO1
InChIInChI=1S/C18H14N2O4S/c21-14-9-11(19-17(22)15-10-23-7-8-24-15)5-6-12(14)18-20-13-3-1-2-4-16(13)25-18/h1-6,9-10,21H,7-8H2,(H,19,22)
InChIKeyBNFAJCDPPMQCGV-UHFFFAOYSA-N
XLogP3.50
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 3351346) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1=COCCO1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is BNFAJCDPPMQCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c21-14-9-11(19-17(22)15-10-23-7-8-24-15)5-6-12(14)18-20-13-3-1-2-4-16(13)25-18/h1-6,9-10,21H,7-8H2,(H,19,22).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 3351346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).