(2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal

C10H12ClN3OS — CID 137450761

IUPAC(2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal
SMILESCc1cnc(N(C)/C=C(Cl)\C=C(\N)C=O)s1
InChIInChI=1S/C10H12ClN3OS/c1-7-4-13-10(16-7)14(2)5-8(11)3-9(12)6-15/h3-6H,12H2,1-2H3/b8-5+,9-3+
InChIKeyHYHSFOFERKYIMY-MXJIWBSISA-N
MW257.75 g/mol
LogP2.01
Rot. Bonds4

About (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal

(2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal (PubChem CID 137450761) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal
PubChem CID137450761
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name(2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal
SMILESCc1cnc(N(C)/C=C(Cl)\C=C(\N)C=O)s1
InChIInChI=1S/C10H12ClN3OS/c1-7-4-13-10(16-7)14(2)5-8(11)3-9(12)6-15/h3-6H,12H2,1-2H3/b8-5+,9-3+
InChIKeyHYHSFOFERKYIMY-MXJIWBSISA-N
XLogP2.01
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal?
The IUPAC name of (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal (CID 137450761) is (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal?
The canonical SMILES for (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal is Cc1cnc(N(C)/C=C(Cl)\C=C(\N)C=O)s1.
What is the InChIKey of (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal?
The InChIKey is HYHSFOFERKYIMY-MXJIWBSISA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-7-4-13-10(16-7)14(2)5-8(11)3-9(12)6-15/h3-6H,12H2,1-2H3/b8-5+,9-3+.
What are the key properties of (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal?
(2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal has a molecular weight of 257.75 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-amino-4-chloro-5-[methyl-(5-methyl-1,3-thiazol-2-yl)amino]penta-2,4-dienal is sourced from PubChem (CID 137450761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).