4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid

C7H10NO6PS — CID 46942369

IUPAC4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid
SMILESCc1nc(C(=O)O)sc1CCOP(=O)(O)O
InChIInChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyXWECMAHAKFWYNV-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.80
Rot. Bonds5

About 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid

4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 46942369) has the molecular formula C7H10NO6PS and a molecular weight of 267.20 g/mol. Its IUPAC name is 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID46942369
Molecular FormulaC7H10NO6PS
Molecular Weight267.20 g/mol
Exact Mass267.00
IUPAC Name4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid
SMILESCc1nc(C(=O)O)sc1CCOP(=O)(O)O
InChIInChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyXWECMAHAKFWYNV-UHFFFAOYSA-N
XLogP0.80
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid (CID 46942369) is 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid is Cc1nc(C(=O)O)sc1CCOP(=O)(O)O.
What is the InChIKey of 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is XWECMAHAKFWYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13).
What are the key properties of 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid?
4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 267.20 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 46942369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).