sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride

C11H11N2NaO3S2 — CID 173149508

IUPACsodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride
SMILESCC(=O)Nc1nc(-c2ccc(S(=O)O)cc2)cs1.[H-].[Na+]
InChIInChI=1S/C11H10N2O3S2.Na.H/c1-7(14)12-11-13-10(6-17-11)8-2-4-9(5-3-8)18(15)16;;/h2-6H,1H3,(H,15,16)(H,12,13,14);;/q;+1;-1
InChIKeyWQOTWTFAUMOZQD-UHFFFAOYSA-N
MW306.34 g/mol
LogP-0.53
Rot. Bonds3

About sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride

sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride (PubChem CID 173149508) has the molecular formula C11H11N2NaO3S2 and a molecular weight of 306.34 g/mol. Its IUPAC name is sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride.

Molecular Properties

Compound Namesodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride
PubChem CID173149508
Molecular FormulaC11H11N2NaO3S2
Molecular Weight306.34 g/mol
Exact Mass306.01
IUPAC Namesodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride
SMILESCC(=O)Nc1nc(-c2ccc(S(=O)O)cc2)cs1.[H-].[Na+]
InChIInChI=1S/C11H10N2O3S2.Na.H/c1-7(14)12-11-13-10(6-17-11)8-2-4-9(5-3-8)18(15)16;;/h2-6H,1H3,(H,15,16)(H,12,13,14);;/q;+1;-1
InChIKeyWQOTWTFAUMOZQD-UHFFFAOYSA-N
XLogP-0.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 898173
N-[4-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 4820967
N-[4-[5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazol-2-yl]acetamide
CID 35271808
N-[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 15327677
N-[4-[4-(4-amino-3-oxobutyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 86616168
N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 118630380
2-acetamido-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]propanamide
CID 75869192
N-[4-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 4540074
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
[2-[4-(2-acetamido-1,3-thiazol-4-yl)phenyl]ethylamino] carbamate
CID 87993044
4-acetamido-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 7923619
4-acetamido-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2463728

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride?
The IUPAC name of sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride (CID 173149508) is sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride.
What is the SMILES notation for sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride?
The canonical SMILES for sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride is CC(=O)Nc1nc(-c2ccc(S(=O)O)cc2)cs1.[H-].[Na+].
What is the InChIKey of sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride?
The InChIKey is WQOTWTFAUMOZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S2.Na.H/c1-7(14)12-11-13-10(6-17-11)8-2-4-9(5-3-8)18(15)16;;/h2-6H,1H3,(H,15,16)(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride?
sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride has a molecular weight of 306.34 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(2-acetamido-1,3-thiazol-4-yl)benzenesulfinic acid;hydride is sourced from PubChem (CID 173149508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).