(Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one

C13H18N4OS — CID 170636035

IUPAC(Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
SMILESC/N=C(C)/C(=C(/C)N)c1cnc(/C(=C\N)C(C)=O)s1
InChIInChI=1S/C13H18N4OS/c1-7(15)12(8(2)16-4)11-6-17-13(19-11)10(5-14)9(3)18/h5-6H,14-15H2,1-4H3/b10-5-,12-7+,16-8+
InChIKeyJIHKLWGZIGQEFE-AYOQHPAZSA-N
MW278.38 g/mol
LogP1.81
Rot. Bonds4

About (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one

(Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one (PubChem CID 170636035) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
PubChem CID170636035
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name(Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
SMILESC/N=C(C)/C(=C(/C)N)c1cnc(/C(=C\N)C(C)=O)s1
InChIInChI=1S/C13H18N4OS/c1-7(15)12(8(2)16-4)11-6-17-13(19-11)10(5-14)9(3)18/h5-6H,14-15H2,1-4H3/b10-5-,12-7+,16-8+
InChIKeyJIHKLWGZIGQEFE-AYOQHPAZSA-N
XLogP1.81
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019343
(Z)-4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 164547813
(Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one;butane;ethane
CID 170636034
4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019339
4-Amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019344

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
The IUPAC name of (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one (CID 170636035) is (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
The canonical SMILES for (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one is C/N=C(C)/C(=C(/C)N)c1cnc(/C(=C\N)C(C)=O)s1.
What is the InChIKey of (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
The InChIKey is JIHKLWGZIGQEFE-AYOQHPAZSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-7(15)12(8(2)16-4)11-6-17-13(19-11)10(5-14)9(3)18/h5-6H,14-15H2,1-4H3/b10-5-,12-7+,16-8+.
What are the key properties of (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
(Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one has a molecular weight of 278.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one is sourced from PubChem (CID 170636035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).