4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide

C16H19ClN2O6S2 — CID 46307002

IUPAC4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(C)CS(=O)(=O)N(c2cc(C(=O)NC3CCS(=O)(=O)C3)ccc2Cl)C1=O
InChIInChI=1S/C16H19ClN2O6S2/c1-16(2)9-27(24,25)19(15(16)21)13-7-10(3-4-12(13)17)14(20)18-11-5-6-26(22,23)8-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,18,20)
InChIKeyVGUNTLFOSBFOAH-UHFFFAOYSA-N
MW434.92 g/mol
LogP0.96
Rot. Bonds3

About 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide

4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 46307002) has the molecular formula C16H19ClN2O6S2 and a molecular weight of 434.92 g/mol. Its IUPAC name is 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID46307002
Molecular FormulaC16H19ClN2O6S2
Molecular Weight434.92 g/mol
Exact Mass434.04
IUPAC Name4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCC1(C)CS(=O)(=O)N(c2cc(C(=O)NC3CCS(=O)(=O)C3)ccc2Cl)C1=O
InChIInChI=1S/C16H19ClN2O6S2/c1-16(2)9-27(24,25)19(15(16)21)13-7-10(3-4-12(13)17)14(20)18-11-5-6-26(22,23)8-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,18,20)
InChIKeyVGUNTLFOSBFOAH-UHFFFAOYSA-N
XLogP0.96
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(4-chlorophenyl)methyl]-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 42348310
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-thiophen-2-ylethyl)benzamide
CID 42348348
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide
CID 42348733
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42228036
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide
CID 42348649
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methylimidazo[4,5-b]pyridin-3-yl)benzamide
CID 92886823
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7186323

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide (CID 46307002) is 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide is CC1(C)CS(=O)(=O)N(c2cc(C(=O)NC3CCS(=O)(=O)C3)ccc2Cl)C1=O.
What is the InChIKey of 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is VGUNTLFOSBFOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O6S2/c1-16(2)9-27(24,25)19(15(16)21)13-7-10(3-4-12(13)17)14(20)18-11-5-6-26(22,23)8-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,18,20).
What are the key properties of 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide?
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 434.92 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 46307002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).