5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid

C12H11NO4S3 — CID 19066099

IUPAC5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1nc(SCc2ccc(C(=O)O)s2)sc1CC(=O)O
InChIInChI=1S/C12H11NO4S3/c1-6-9(4-10(14)15)20-12(13-6)18-5-7-2-3-8(19-7)11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyNXNRNVOHSDZGJK-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.13
Rot. Bonds6

About 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid

5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 19066099) has the molecular formula C12H11NO4S3 and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID19066099
Molecular FormulaC12H11NO4S3
Molecular Weight329.42 g/mol
Exact Mass328.99
IUPAC Name5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1nc(SCc2ccc(C(=O)O)s2)sc1CC(=O)O
InChIInChI=1S/C12H11NO4S3/c1-6-9(4-10(14)15)20-12(13-6)18-5-7-2-3-8(19-7)11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyNXNRNVOHSDZGJK-UHFFFAOYSA-N
XLogP3.13
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid (CID 19066099) is 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid is Cc1nc(SCc2ccc(C(=O)O)s2)sc1CC(=O)O.
What is the InChIKey of 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is NXNRNVOHSDZGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S3/c1-6-9(4-10(14)15)20-12(13-6)18-5-7-2-3-8(19-7)11(16)17/h2-3H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid?
5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 19066099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).