2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid

C12H9ClN2O4S2 — CID 25220301

IUPAC2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1SC(=S)NC1=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H9ClN2O4S2/c13-7-2-1-5(3-6(7)11(18)19)14-9(16)4-8-10(17)15-12(20)21-8/h1-3,8H,4H2,(H,14,16)(H,18,19)(H,15,17,20)
InChIKeyDTZXVLKDWMJBJS-UHFFFAOYSA-N
MW344.80 g/mol
LogP1.88
Rot. Bonds4

About 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid

2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid (PubChem CID 25220301) has the molecular formula C12H9ClN2O4S2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
PubChem CID25220301
Molecular FormulaC12H9ClN2O4S2
Molecular Weight344.80 g/mol
Exact Mass343.97
IUPAC Name2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1SC(=S)NC1=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H9ClN2O4S2/c13-7-2-1-5(3-6(7)11(18)19)14-9(16)4-8-10(17)15-12(20)21-8/h1-3,8H,4H2,(H,14,16)(H,18,19)(H,15,17,20)
InChIKeyDTZXVLKDWMJBJS-UHFFFAOYSA-N
XLogP1.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 25220255
N-(4-chlorophenyl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020224
4-chloro-3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 93020289
3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 93020293
2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 25220247
N-(3-methylphenyl)-2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 51674371
N-(1H-indol-5-yl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020330
N-(4-ethoxyphenyl)-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetamide
CID 25220298
2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 93020323
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-[4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetamide
CID 2135569
N-(2,4-dimethylphenyl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 51674362

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid (CID 25220301) is 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid is O=C(CC1SC(=S)NC1=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
The InChIKey is DTZXVLKDWMJBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S2/c13-7-2-1-5(3-6(7)11(18)19)14-9(16)4-8-10(17)15-12(20)21-8/h1-3,8H,4H2,(H,14,16)(H,18,19)(H,15,17,20).
What are the key properties of 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid has a molecular weight of 344.80 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 25220301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).