(2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one

C12H14N2OS — CID 145277641

IUPAC(2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one
SMILESC=C/C=C\C(=C/C)C(=O)c1ncc(CN)s1
InChIInChI=1S/C12H14N2OS/c1-3-5-6-9(4-2)11(15)12-14-8-10(7-13)16-12/h3-6,8H,1,7,13H2,2H3/b6-5-,9-4+
InChIKeyGWSZXNPOKMVLCC-CXBDEZGUSA-N
MW234.32 g/mol
LogP2.47
Rot. Bonds5

About (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one

(2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one (PubChem CID 145277641) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one.

Molecular Properties

Compound Name(2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one
PubChem CID145277641
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one
SMILESC=C/C=C\C(=C/C)C(=O)c1ncc(CN)s1
InChIInChI=1S/C12H14N2OS/c1-3-5-6-9(4-2)11(15)12-14-8-10(7-13)16-12/h3-6,8H,1,7,13H2,2H3/b6-5-,9-4+
InChIKeyGWSZXNPOKMVLCC-CXBDEZGUSA-N
XLogP2.47
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 164547813
4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019339
(E)-4-methyl-1-(5-methyl-1,3-thiazol-2-yl)pent-2-en-1-one
CID 10965428
1-{5-[(Dimethylamino)methyl]-1,3-thiazol-2-yl}prop-2-en-1-one
CID 165610928

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one?
The IUPAC name of (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one (CID 145277641) is (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one.
What is the SMILES notation for (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one?
The canonical SMILES for (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one is C=C/C=C\C(=C/C)C(=O)c1ncc(CN)s1.
What is the InChIKey of (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one?
The InChIKey is GWSZXNPOKMVLCC-CXBDEZGUSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-3-5-6-9(4-2)11(15)12-14-8-10(7-13)16-12/h3-6,8H,1,7,13H2,2H3/b6-5-,9-4+.
What are the key properties of (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one?
(2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one has a molecular weight of 234.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one is sourced from PubChem (CID 145277641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).