(E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine

C17H21ClN2OS — CID 143274209

IUPAC(E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(C)s1.O=CC/C=C/c1ccccc1Cl
InChIInChI=1S/C10H9ClO.C7H12N2S/c11-10-7-2-1-5-9(10)6-3-4-8-12;1-3-4-8-7-9-5-6(2)10-7/h1-3,5-8H,4H2;5H,3-4H2,1-2H3,(H,8,9)/b6-3+;
InChIKeyCVLKRFGHSKBTHM-ZIKNSQGESA-N
MW336.89 g/mol
LogP5.22
Rot. Bonds6

About (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine

(E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine (PubChem CID 143274209) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine
PubChem CID143274209
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name(E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(C)s1.O=CC/C=C/c1ccccc1Cl
InChIInChI=1S/C10H9ClO.C7H12N2S/c11-10-7-2-1-5-9(10)6-3-4-8-12;1-3-4-8-7-9-5-6(2)10-7/h1-3,5-8H,4H2;5H,3-4H2,1-2H3,(H,8,9)/b6-3+;
InChIKeyCVLKRFGHSKBTHM-ZIKNSQGESA-N
XLogP5.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.89
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine (CID 143274209) is (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(C)s1.O=CC/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine?
The InChIKey is CVLKRFGHSKBTHM-ZIKNSQGESA-N. The full InChI is InChI=1S/C10H9ClO.C7H12N2S/c11-10-7-2-1-5-9(10)6-3-4-8-12;1-3-4-8-7-9-5-6(2)10-7/h1-3,5-8H,4H2;5H,3-4H2,1-2H3,(H,8,9)/b6-3+;.
What are the key properties of (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine?
(E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine has a molecular weight of 336.89 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 143274209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).