[2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone

C14H16N2O4S2 — CID 124624103

IUPAC[2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2cnc(-c3ccco3)s2)CCS1(=O)=O
InChIInChI=1S/C14H16N2O4S2/c1-10-4-5-16(6-8-22(10,18)19)14(17)12-9-15-13(21-12)11-3-2-7-20-11/h2-3,7,9-10H,4-6,8H2,1H3/t10-/m0/s1
InChIKeyDNXCGOHTFQXKPJ-JTQLQIEISA-N
MW340.43 g/mol
LogP2.05
Rot. Bonds2

About [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone

[2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone (PubChem CID 124624103) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone
PubChem CID124624103
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name[2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2cnc(-c3ccco3)s2)CCS1(=O)=O
InChIInChI=1S/C14H16N2O4S2/c1-10-4-5-16(6-8-22(10,18)19)14(17)12-9-15-13(21-12)11-3-2-7-20-11/h2-3,7,9-10H,4-6,8H2,1H3/t10-/m0/s1
InChIKeyDNXCGOHTFQXKPJ-JTQLQIEISA-N
XLogP2.05
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone (CID 124624103) is [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone is C[C@H]1CCN(C(=O)c2cnc(-c3ccco3)s2)CCS1(=O)=O.
What is the InChIKey of [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is DNXCGOHTFQXKPJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-10-4-5-16(6-8-22(10,18)19)14(17)12-9-15-13(21-12)11-3-2-7-20-11/h2-3,7,9-10H,4-6,8H2,1H3/t10-/m0/s1.
What are the key properties of [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
[2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-1,3-thiazol-5-yl]-[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 124624103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).