(Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal

C9H11ClN2OS — CID 131473077

IUPAC(Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C/c1sc(N(C)C)nc1Cl
InChIInChI=1S/C9H11ClN2OS/c1-6(5-13)4-7-8(10)11-9(14-7)12(2)3/h4-5H,1-3H3/b6-4-
InChIKeyJQHRRGPEPFMJSE-XQRVVYSFSA-N
MW230.72 g/mol
LogP2.46
Rot. Bonds3

About (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal

(Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal (PubChem CID 131473077) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal
PubChem CID131473077
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name(Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C/c1sc(N(C)C)nc1Cl
InChIInChI=1S/C9H11ClN2OS/c1-6(5-13)4-7-8(10)11-9(14-7)12(2)3/h4-5H,1-3H3/b6-4-
InChIKeyJQHRRGPEPFMJSE-XQRVVYSFSA-N
XLogP2.46
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal?
The IUPAC name of (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal (CID 131473077) is (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal.
What is the SMILES notation for (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal?
The canonical SMILES for (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal is C/C(C=O)=C/c1sc(N(C)C)nc1Cl.
What is the InChIKey of (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal?
The InChIKey is JQHRRGPEPFMJSE-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c1-6(5-13)4-7-8(10)11-9(14-7)12(2)3/h4-5H,1-3H3/b6-4-.
What are the key properties of (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal?
(Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal has a molecular weight of 230.72 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-2-methylprop-2-enal is sourced from PubChem (CID 131473077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).