N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C18H20N2O3S2 — CID 49067552

IUPACN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(NCCN1CCCS1(=O)=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C18H20N2O3S2/c21-18(19-8-10-20-9-3-11-25(20,22)23)16-12-14-7-6-13-4-1-2-5-15(13)17(14)24-16/h1-2,4-5,12H,3,6-11H2,(H,19,21)
InChIKeyHTCGIQBGCBKYBD-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.28
Rot. Bonds4

About N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 49067552) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID49067552
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(NCCN1CCCS1(=O)=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C18H20N2O3S2/c21-18(19-8-10-20-9-3-11-25(20,22)23)16-12-14-7-6-13-4-1-2-5-15(13)17(14)24-16/h1-2,4-5,12H,3,6-11H2,(H,19,21)
InChIKeyHTCGIQBGCBKYBD-UHFFFAOYSA-N
XLogP2.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 49067552) is N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is O=C(NCCN1CCCS1(=O)=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is HTCGIQBGCBKYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c21-18(19-8-10-20-9-3-11-25(20,22)23)16-12-14-7-6-13-4-1-2-5-15(13)17(14)24-16/h1-2,4-5,12H,3,6-11H2,(H,19,21).
What are the key properties of N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 49067552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).