4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide

C17H18N4O4S2 — CID 142902686

IUPAC4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide
SMILESCc1cn(-c2nc3ccc(S(=O)(=O)C4(C(N)=O)CCOCC4)cc3s2)cn1
InChIInChI=1S/C17H18N4O4S2/c1-11-9-21(10-19-11)16-20-13-3-2-12(8-14(13)26-16)27(23,24)17(15(18)22)4-6-25-7-5-17/h2-3,8-10H,4-7H2,1H3,(H2,18,22)
InChIKeyREOVWRRQDPDYLS-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.60
Rot. Bonds4

About 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide

4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide (PubChem CID 142902686) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide
PubChem CID142902686
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide
SMILESCc1cn(-c2nc3ccc(S(=O)(=O)C4(C(N)=O)CCOCC4)cc3s2)cn1
InChIInChI=1S/C17H18N4O4S2/c1-11-9-21(10-19-11)16-20-13-3-2-12(8-14(13)26-16)27(23,24)17(15(18)22)4-6-25-7-5-17/h2-3,8-10H,4-7H2,1H3,(H2,18,22)
InChIKeyREOVWRRQDPDYLS-UHFFFAOYSA-N
XLogP1.60
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide?
The IUPAC name of 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide (CID 142902686) is 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide is Cc1cn(-c2nc3ccc(S(=O)(=O)C4(C(N)=O)CCOCC4)cc3s2)cn1.
What is the InChIKey of 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide?
The InChIKey is REOVWRRQDPDYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-11-9-21(10-19-11)16-20-13-3-2-12(8-14(13)26-16)27(23,24)17(15(18)22)4-6-25-7-5-17/h2-3,8-10H,4-7H2,1H3,(H2,18,22).
What are the key properties of 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide?
4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylimidazol-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]oxane-4-carboxamide is sourced from PubChem (CID 142902686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).