2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid

C16H13ClN2O3S2 — CID 59384686

IUPAC2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCOc1ccc(-c2nc(-c3ccc(Cl)s3)c(CC(=O)O)s2)cn1
InChIInChI=1S/C16H13ClN2O3S2/c1-2-22-13-6-3-9(8-18-13)16-19-15(10-4-5-12(17)23-10)11(24-16)7-14(20)21/h3-6,8H,2,7H2,1H3,(H,20,21)
InChIKeyMOWTWBMBBMLXFI-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.61
Rot. Bonds6

About 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid

2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 59384686) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID59384686
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Name2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCOc1ccc(-c2nc(-c3ccc(Cl)s3)c(CC(=O)O)s2)cn1
InChIInChI=1S/C16H13ClN2O3S2/c1-2-22-13-6-3-9(8-18-13)16-19-15(10-4-5-12(17)23-10)11(24-16)7-14(20)21/h3-6,8H,2,7H2,1H3,(H,20,21)
InChIKeyMOWTWBMBBMLXFI-UHFFFAOYSA-N
XLogP4.61
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid (CID 59384686) is 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid is CCOc1ccc(-c2nc(-c3ccc(Cl)s3)c(CC(=O)O)s2)cn1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is MOWTWBMBBMLXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c1-2-22-13-6-3-9(8-18-13)16-19-15(10-4-5-12(17)23-10)11(24-16)7-14(20)21/h3-6,8H,2,7H2,1H3,(H,20,21).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 380.88 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)-2-(6-ethoxy-3-pyridinyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 59384686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).