(E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol

C9H13ClN2OS — CID 103971368

IUPAC(E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol
SMILESCC(O)/C=C/c1sc(N(C)C)nc1Cl
InChIInChI=1S/C9H13ClN2OS/c1-6(13)4-5-7-8(10)11-9(14-7)12(2)3/h4-6,13H,1-3H3/b5-4+
InChIKeyPJFIRTMWLZUDFX-SNAWJCMRSA-N
MW232.74 g/mol
LogP2.26
Rot. Bonds3

About (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol

(E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol (PubChem CID 103971368) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol
PubChem CID103971368
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name(E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol
SMILESCC(O)/C=C/c1sc(N(C)C)nc1Cl
InChIInChI=1S/C9H13ClN2OS/c1-6(13)4-5-7-8(10)11-9(14-7)12(2)3/h4-6,13H,1-3H3/b5-4+
InChIKeyPJFIRTMWLZUDFX-SNAWJCMRSA-N
XLogP2.26
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol?
The IUPAC name of (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol (CID 103971368) is (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol.
What is the SMILES notation for (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol?
The canonical SMILES for (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol is CC(O)/C=C/c1sc(N(C)C)nc1Cl.
What is the InChIKey of (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol?
The InChIKey is PJFIRTMWLZUDFX-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-6(13)4-5-7-8(10)11-9(14-7)12(2)3/h4-6,13H,1-3H3/b5-4+.
What are the key properties of (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol?
(E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol has a molecular weight of 232.74 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol is sourced from PubChem (CID 103971368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).