[2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid

C11H10N2O4S2 — CID 174602871

IUPAC[2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid
SMILESO=C(Nc1nc(CS(=O)O)cs1)c1cccc(O)c1
InChIInChI=1S/C11H10N2O4S2/c14-9-3-1-2-7(4-9)10(15)13-11-12-8(5-18-11)6-19(16)17/h1-5,14H,6H2,(H,16,17)(H,12,13,15)
InChIKeyVVLWFCDJCDITOK-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.82
Rot. Bonds4

About [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid

[2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid (PubChem CID 174602871) has the molecular formula C11H10N2O4S2 and a molecular weight of 298.35 g/mol. Its IUPAC name is [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid
PubChem CID174602871
Molecular FormulaC11H10N2O4S2
Molecular Weight298.35 g/mol
Exact Mass298.01
IUPAC Name[2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid
SMILESO=C(Nc1nc(CS(=O)O)cs1)c1cccc(O)c1
InChIInChI=1S/C11H10N2O4S2/c14-9-3-1-2-7(4-9)10(15)13-11-12-8(5-18-11)6-19(16)17/h1-5,14H,6H2,(H,16,17)(H,12,13,15)
InChIKeyVVLWFCDJCDITOK-UHFFFAOYSA-N
XLogP1.82
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-hydroxybenzoyl)amino]-1,3-thiazole-5-sulfinic acid
CID 89199451
3-hydroxy-N-(1,3-thiazol-2-yl)benzamide
CID 17362164
[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinate
CID 174617807
methyl 2-[2-[(3-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 35569810
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 33391273
3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 138001675
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
CID 79692806
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 63195472
N-[4-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-hydroxybenzamide
CID 86974523
3-chloro-N-[4-[2-[(3-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 4684808
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,4-difluorobenzamide
CID 43140302
3-hydroxy-N-thiophen-3-ylbenzamide
CID 66353330

Frequently Asked Questions

What is the IUPAC name of [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid?
The IUPAC name of [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid (CID 174602871) is [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid.
What is the SMILES notation for [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid?
The canonical SMILES for [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid is O=C(Nc1nc(CS(=O)O)cs1)c1cccc(O)c1.
What is the InChIKey of [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid?
The InChIKey is VVLWFCDJCDITOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S2/c14-9-3-1-2-7(4-9)10(15)13-11-12-8(5-18-11)6-19(16)17/h1-5,14H,6H2,(H,16,17)(H,12,13,15).
What are the key properties of [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid?
[2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid has a molecular weight of 298.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]methanesulfinic acid is sourced from PubChem (CID 174602871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).