2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid

C11H6ClNO3S2 — CID 53273658

IUPAC2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
SMILESO=Cc1sc(Sc2ccccc2C(=O)O)nc1Cl
InChIInChI=1S/C11H6ClNO3S2/c12-9-8(5-14)18-11(13-9)17-7-4-2-1-3-6(7)10(15)16/h1-5H,(H,15,16)
InChIKeyMIKGITATSRRBLJ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.46
Rot. Bonds4

About 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid

2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid (PubChem CID 53273658) has the molecular formula C11H6ClNO3S2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
PubChem CID53273658
Molecular FormulaC11H6ClNO3S2
Molecular Weight299.76 g/mol
Exact Mass298.95
IUPAC Name2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
SMILESO=Cc1sc(Sc2ccccc2C(=O)O)nc1Cl
InChIInChI=1S/C11H6ClNO3S2/c12-9-8(5-14)18-11(13-9)17-7-4-2-1-3-6(7)10(15)16/h1-5H,(H,15,16)
InChIKeyMIKGITATSRRBLJ-UHFFFAOYSA-N
XLogP3.46
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid (CID 53273658) is 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid is O=Cc1sc(Sc2ccccc2C(=O)O)nc1Cl.
What is the InChIKey of 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is MIKGITATSRRBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO3S2/c12-9-8(5-14)18-11(13-9)17-7-4-2-1-3-6(7)10(15)16/h1-5H,(H,15,16).
What are the key properties of 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid?
2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 299.76 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-formyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 53273658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).