sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate

C8H7Cl2N2NaO3S — CID 154722987

IUPACsodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate
SMILESO=C([O-])CCCNC(=O)c1nsc(Cl)c1Cl.[Na+]
InChIInChI=1S/C8H8Cl2N2O3S.Na/c9-5-6(12-16-7(5)10)8(15)11-3-1-2-4(13)14;/h1-3H2,(H,11,15)(H,13,14);/q;+1/p-1
InChIKeyKCEWRKYJZLWKKB-UHFFFAOYSA-M
MW305.12 g/mol
LogP-2.29
Rot. Bonds5

About sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate

sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate (PubChem CID 154722987) has the molecular formula C8H7Cl2N2NaO3S and a molecular weight of 305.12 g/mol. Its IUPAC name is sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namesodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate
PubChem CID154722987
Molecular FormulaC8H7Cl2N2NaO3S
Molecular Weight305.12 g/mol
Exact Mass303.95
IUPAC Namesodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate
SMILESO=C([O-])CCCNC(=O)c1nsc(Cl)c1Cl.[Na+]
InChIInChI=1S/C8H8Cl2N2O3S.Na/c9-5-6(12-16-7(5)10)8(15)11-3-1-2-4(13)14;/h1-3H2,(H,11,15)(H,13,14);/q;+1/p-1
InChIKeyKCEWRKYJZLWKKB-UHFFFAOYSA-M
XLogP-2.29
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate?
The IUPAC name of sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate (CID 154722987) is sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate.
What is the SMILES notation for sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate?
The canonical SMILES for sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate is O=C([O-])CCCNC(=O)c1nsc(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate?
The InChIKey is KCEWRKYJZLWKKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8Cl2N2O3S.Na/c9-5-6(12-16-7(5)10)8(15)11-3-1-2-4(13)14;/h1-3H2,(H,11,15)(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate?
sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate has a molecular weight of 305.12 g/mol, XLogP of -2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 154722987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).