2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid

C17H13ClN2O3S2 — CID 126005631

IUPAC2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H13ClN2O3S2/c1-8-5-10(6-14-15(21)19-17(24)25-14)9(2)20(8)11-3-4-13(18)12(7-11)16(22)23/h3-7H,1-2H3,(H,22,23)(H,19,21,24)/b14-6-
InChIKeyRDMZVXWCBZFDAT-NSIKDUERSA-N
MW392.89 g/mol
LogP3.93
Rot. Bonds3

About 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid

2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126005631) has the molecular formula C17H13ClN2O3S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID126005631
Molecular FormulaC17H13ClN2O3S2
Molecular Weight392.89 g/mol
Exact Mass392.01
IUPAC Name2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H13ClN2O3S2/c1-8-5-10(6-14-15(21)19-17(24)25-14)9(2)20(8)11-3-4-13(18)12(7-11)16(22)23/h3-7H,1-2H3,(H,22,23)(H,19,21,24)/b14-6-
InChIKeyRDMZVXWCBZFDAT-NSIKDUERSA-N
XLogP3.93
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[3-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137079692
2-chloro-5-[3-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137138886
5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2883718
(5Z)-5-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364091
4-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzenesulfonamide
CID 3597097
2-chloro-4-[3-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 137173968
(5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126001953
2-chloro-5-[3-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126256459
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365101
(5Z)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126003153
2-chloro-5-[3-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1006411
5-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-2-chlorobenzoic acid
CID 1006510

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 126005631) is 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is RDMZVXWCBZFDAT-NSIKDUERSA-N. The full InChI is InChI=1S/C17H13ClN2O3S2/c1-8-5-10(6-14-15(21)19-17(24)25-14)9(2)20(8)11-3-4-13(18)12(7-11)16(22)23/h3-7H,1-2H3,(H,22,23)(H,19,21,24)/b14-6-.
What are the key properties of 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid?
2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 392.89 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2,5-dimethyl-3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126005631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).