[4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid

C11H12N2O2S3 — CID 174448923

IUPAC[4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid
SMILESO=S(O)CNc1ccc(-c2ncsc2CS)cc1
InChIInChI=1S/C11H12N2O2S3/c14-18(15)7-13-9-3-1-8(2-4-9)11-10(5-16)17-6-12-11/h1-4,6,13,16H,5,7H2,(H,14,15)
InChIKeyUXTILRBCRSJCCW-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.83
Rot. Bonds5

About [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid

[4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid (PubChem CID 174448923) has the molecular formula C11H12N2O2S3 and a molecular weight of 300.43 g/mol. Its IUPAC name is [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid.

Molecular Properties

Compound Name[4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid
PubChem CID174448923
Molecular FormulaC11H12N2O2S3
Molecular Weight300.43 g/mol
Exact Mass300.01
IUPAC Name[4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid
SMILESO=S(O)CNc1ccc(-c2ncsc2CS)cc1
InChIInChI=1S/C11H12N2O2S3/c14-18(15)7-13-9-3-1-8(2-4-9)11-10(5-16)17-6-12-11/h1-4,6,13,16H,5,7H2,(H,14,15)
InChIKeyUXTILRBCRSJCCW-UHFFFAOYSA-N
XLogP2.83
TPSA62.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid?
The IUPAC name of [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid (CID 174448923) is [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid.
What is the SMILES notation for [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid?
The canonical SMILES for [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid is O=S(O)CNc1ccc(-c2ncsc2CS)cc1.
What is the InChIKey of [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid?
The InChIKey is UXTILRBCRSJCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S3/c14-18(15)7-13-9-3-1-8(2-4-9)11-10(5-16)17-6-12-11/h1-4,6,13,16H,5,7H2,(H,14,15).
What are the key properties of [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid?
[4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid has a molecular weight of 300.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(sulfanylmethyl)-1,3-thiazol-4-yl]anilino]methanesulfinic acid is sourced from PubChem (CID 174448923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).