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

C22H20N2O3S2 — CID 42490965

IUPACN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C22H20N2O3S2/c25-22(20-14-16-7-6-15-4-1-2-5-19(15)21(16)28-20)23-17-8-10-18(11-9-17)24-12-3-13-29(24,26)27/h1-2,4-5,8-11,14H,3,6-7,12-13H2,(H,23,25)
InChIKeyKXAGPDSVDZQOSX-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.31
Rot. Bonds3

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

N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 42490965) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID42490965
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC NameN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C22H20N2O3S2/c25-22(20-14-16-7-6-15-4-1-2-5-19(15)21(16)28-20)23-17-8-10-18(11-9-17)24-12-3-13-29(24,26)27/h1-2,4-5,8-11,14H,3,6-7,12-13H2,(H,23,25)
InChIKeyKXAGPDSVDZQOSX-UHFFFAOYSA-N
XLogP4.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 49067552
N-(4-imidazol-1-ylphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 37189410
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899
N-[3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenyl]thiophene-2-carboxamide
CID 55516148
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methylbenzamide
CID 7627515
2,5-dichloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7482807
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-piperidin-1-ylbenzamide
CID 46979712
4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 55669414
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 75479542

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 42490965) is N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is KXAGPDSVDZQOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c25-22(20-14-16-7-6-15-4-1-2-5-19(15)21(16)28-20)23-17-8-10-18(11-9-17)24-12-3-13-29(24,26)27/h1-2,4-5,8-11,14H,3,6-7,12-13H2,(H,23,25).
What are the key properties of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 42490965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).