2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid

C12H10N2O4S2 — CID 29053781

IUPAC2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2ccccc2[N+](=O)[O-])sc1CC(=O)O
InChIInChI=1S/C12H10N2O4S2/c1-7-10(6-11(15)16)20-12(13-7)19-9-5-3-2-4-8(9)14(17)18/h2-5H,6H2,1H3,(H,15,16)
InChIKeyYQVBJTMKQBODCK-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 29053781) has the molecular formula C12H10N2O4S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
PubChem CID29053781
Molecular FormulaC12H10N2O4S2
Molecular Weight310.36 g/mol
Exact Mass310.01
IUPAC Name2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2ccccc2[N+](=O)[O-])sc1CC(=O)O
InChIInChI=1S/C12H10N2O4S2/c1-7-10(6-11(15)16)20-12(13-7)19-9-5-3-2-4-8(9)14(17)18/h2-5H,6H2,1H3,(H,15,16)
InChIKeyYQVBJTMKQBODCK-UHFFFAOYSA-N
XLogP3.14
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
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2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
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2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
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2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
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2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
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2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide
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2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
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2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 65272223
2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114474931
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid (CID 29053781) is 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(Sc2ccccc2[N+](=O)[O-])sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is YQVBJTMKQBODCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S2/c1-7-10(6-11(15)16)20-12(13-7)19-9-5-3-2-4-8(9)14(17)18/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 310.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 29053781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).