[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone

C18H19N3O4S2 — CID 1096298

IUPAC[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone
SMILESCCc1cc(C(=O)N2CCOCC2)c(NC2=NS(=O)(=O)c3ccccc32)s1
InChIInChI=1S/C18H19N3O4S2/c1-2-12-11-14(18(22)21-7-9-25-10-8-21)17(26-12)19-16-13-5-3-4-6-15(13)27(23,24)20-16/h3-6,11H,2,7-10H2,1H3,(H,19,20)
InChIKeyRQBZVZNVHFIZSY-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.34
Rot. Bonds3

About [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone

[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone (PubChem CID 1096298) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone
PubChem CID1096298
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone
SMILESCCc1cc(C(=O)N2CCOCC2)c(NC2=NS(=O)(=O)c3ccccc32)s1
InChIInChI=1S/C18H19N3O4S2/c1-2-12-11-14(18(22)21-7-9-25-10-8-21)17(26-12)19-16-13-5-3-4-6-15(13)27(23,24)20-16/h3-6,11H,2,7-10H2,1H3,(H,19,20)
InChIKeyRQBZVZNVHFIZSY-UHFFFAOYSA-N
XLogP2.34
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone (CID 1096298) is [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone is CCc1cc(C(=O)N2CCOCC2)c(NC2=NS(=O)(=O)c3ccccc32)s1.
What is the InChIKey of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone?
The InChIKey is RQBZVZNVHFIZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-2-12-11-14(18(22)21-7-9-25-10-8-21)17(26-12)19-16-13-5-3-4-6-15(13)27(23,24)20-16/h3-6,11H,2,7-10H2,1H3,(H,19,20).
What are the key properties of [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone?
[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone has a molecular weight of 405.50 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-ethylthiophen-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 1096298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).