methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate

C9H11NO2S — CID 170500293

IUPACmethyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ncc(C)s1
InChIInChI=1S/C9H11NO2S/c1-7-6-10-8(13-7)4-3-5-9(11)12-2/h3-4,6H,5H2,1-2H3
InChIKeyJJYRKBPCNTYWNK-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.03
Rot. Bonds3

About methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate

methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate (PubChem CID 170500293) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
PubChem CID170500293
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ncc(C)s1
InChIInChI=1S/C9H11NO2S/c1-7-6-10-8(13-7)4-3-5-9(11)12-2/h3-4,6H,5H2,1-2H3
InChIKeyJJYRKBPCNTYWNK-UHFFFAOYSA-N
XLogP2.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(5-methyl-2-pyridinyl)but-3-enoate
CID 170500370
methyl 4-(2-methylpyrimidin-5-yl)but-3-enoate
CID 170500325
methyl (Z)-4-(5-methylthiophen-2-yl)but-3-enoate
CID 117267850
ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate
CID 170796541
methyl 4-(5-amino-6-methyl-3-pyridinyl)but-3-enoate
CID 170500531
methyl 4-(1H-pyrazol-4-yl)but-3-enoate
CID 170500267
methyl 4-(3-methyl-2-pyridinyl)but-3-enoate
CID 170500371
methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169477395
methyl 4-(5-formylthiophen-2-yl)but-3-enoate
CID 170500312
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
CID 170501642
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate?
The IUPAC name of methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate (CID 170500293) is methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate?
The canonical SMILES for methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate is COC(=O)CC=Cc1ncc(C)s1.
What is the InChIKey of methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate?
The InChIKey is JJYRKBPCNTYWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-7-6-10-8(13-7)4-3-5-9(11)12-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate?
methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate has a molecular weight of 197.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate is sourced from PubChem (CID 170500293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).