sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate

C17H12ClN2NaO3S — CID 23678185

IUPACsodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1csc(Nc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIInChI=1S/C17H13ClN2O3S.Na/c18-12-6-7-15(23-9-11-4-2-1-3-5-11)13(8-12)19-17-20-14(10-24-17)16(21)22;/h1-8,10H,9H2,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyPAQXGELVVCTECD-UHFFFAOYSA-M
MW382.80 g/mol
LogP0.49
Rot. Bonds6

About sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate

sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate (PubChem CID 23678185) has the molecular formula C17H12ClN2NaO3S and a molecular weight of 382.80 g/mol. Its IUPAC name is sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namesodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate
PubChem CID23678185
Molecular FormulaC17H12ClN2NaO3S
Molecular Weight382.80 g/mol
Exact Mass382.02
IUPAC Namesodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1csc(Nc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+]
InChIInChI=1S/C17H13ClN2O3S.Na/c18-12-6-7-15(23-9-11-4-2-1-3-5-11)13(8-12)19-17-20-14(10-24-17)16(21)22;/h1-8,10H,9H2,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyPAQXGELVVCTECD-UHFFFAOYSA-M
XLogP0.49
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate (CID 23678185) is sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate is O=C([O-])c1csc(Nc2cc(Cl)ccc2OCc2ccccc2)n1.[Na+].
What is the InChIKey of sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is PAQXGELVVCTECD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O3S.Na/c18-12-6-7-15(23-9-11-4-2-1-3-5-11)13(8-12)19-17-20-14(10-24-17)16(21)22;/h1-8,10H,9H2,(H,19,20)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate?
sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 382.80 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 23678185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).