3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid

C17H22N2O6S — CID 147244608

IUPAC3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O)cc(C2CC(=O)NS2(=O)=O)c1
InChIInChI=1S/C17H22N2O6S/c1-3-5-19(6-4-2)16(21)12-7-11(8-13(9-12)17(22)23)14-10-15(20)18-26(14,24)25/h7-9,14H,3-6,10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyCLLQVMXYFCVPNV-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.54
Rot. Bonds7

About 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid

3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid (PubChem CID 147244608) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid
PubChem CID147244608
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid
SMILESCCCN(CCC)C(=O)c1cc(C(=O)O)cc(C2CC(=O)NS2(=O)=O)c1
InChIInChI=1S/C17H22N2O6S/c1-3-5-19(6-4-2)16(21)12-7-11(8-13(9-12)17(22)23)14-10-15(20)18-26(14,24)25/h7-9,14H,3-6,10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyCLLQVMXYFCVPNV-UHFFFAOYSA-N
XLogP1.54
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dipropylcarbamoyl)-5-formamidobenzoic acid
CID 87977943
3-(dipropylcarbamoyl)-5-(3-hydroxypropylsulfonyl)benzoic acid
CID 58802718
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
3-(dipropylcarbamoyl)-5-quinolin-8-ylbenzoic acid
CID 21085789
3-(dipropylcarbamoyl)-4-methoxybenzoic acid
CID 129054402
N-butyl-3,5-dimethyl-N-propylbenzamide
CID 142843547
3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
CID 107974886
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690
5-formyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142195355
N-butyl-3,5-dimethyl-N-propylbenzamide;ethane
CID 142843546
N-[2-(dimethylamino)ethyl]-3,5-dihydroxy-N-propylbenzamide
CID 104939182

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid?
The IUPAC name of 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid (CID 147244608) is 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid.
What is the SMILES notation for 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid?
The canonical SMILES for 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid is CCCN(CCC)C(=O)c1cc(C(=O)O)cc(C2CC(=O)NS2(=O)=O)c1.
What is the InChIKey of 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid?
The InChIKey is CLLQVMXYFCVPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-3-5-19(6-4-2)16(21)12-7-11(8-13(9-12)17(22)23)14-10-15(20)18-26(14,24)25/h7-9,14H,3-6,10H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid?
3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid has a molecular weight of 382.44 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylcarbamoyl)-5-(1,1,3-trioxo-1,2-thiazolidin-5-yl)benzoic acid is sourced from PubChem (CID 147244608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).