acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate

C12H19N3O4S — CID 174714544

IUPACacetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate
SMILESCC(=O)O.[H]/N=C(\N)c1nc(C(CC)C(=O)OCC)cs1
InChIInChI=1S/C10H15N3O2S.C2H4O2/c1-3-6(10(14)15-4-2)7-5-16-9(13-7)8(11)12;1-2(3)4/h5-6H,3-4H2,1-2H3,(H3,11,12);1H3,(H,3,4)
InChIKeyVICKGSIBXCYZRO-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.57
Rot. Bonds5

About acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate

acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate (PubChem CID 174714544) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate.

Molecular Properties

Compound Nameacetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate
PubChem CID174714544
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nameacetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate
SMILESCC(=O)O.[H]/N=C(\N)c1nc(C(CC)C(=O)OCC)cs1
InChIInChI=1S/C10H15N3O2S.C2H4O2/c1-3-6(10(14)15-4-2)7-5-16-9(13-7)8(11)12;1-2(3)4/h5-6H,3-4H2,1-2H3,(H3,11,12);1H3,(H,3,4)
InChIKeyVICKGSIBXCYZRO-UHFFFAOYSA-N
XLogP1.57
TPSA126.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

chloro 2-(2-amino-1,3-thiazol-4-yl)butanoate
CID 174643774
2-(2-carbamimidoyl-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 140675778
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518
ethyl 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]butanoate
CID 138674013
methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate
CID 116891437
ethyl 4-(2-ethoxy-2-oxoethanimidoyl)-1,3-thiazole-2-carboxylate
CID 153379175
ethyl 4-methyl-1,3-thiazole-5-carboxylate;4-methyl-1,3-thiazole-5-carboximidamide;hydrochloride
CID 161462361
diethyl propanedioate;4-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)-1H-pyrimidin-6-one;4-methyl-1,3-thiazole-2-carboximidamide;hydrochloride
CID 162126147
ethyl (3R)-3-hydroxy-3-(2-phenyl-1,3-thiazol-4-yl)propanoate
CID 102139996
ethyl 2-(5-acetylthiophen-2-yl)butanoate
CID 169140041
methyl 2-(2-cyclopentyl-1,3-thiazol-4-yl)butanoate
CID 116891448
ethyl 2-(6-chloroimidazo[1,2-a]pyridin-2-yl)butanoate
CID 169245308

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate?
The IUPAC name of acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate (CID 174714544) is acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate.
What is the SMILES notation for acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate?
The canonical SMILES for acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate is CC(=O)O.[H]/N=C(\N)c1nc(C(CC)C(=O)OCC)cs1.
What is the InChIKey of acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate?
The InChIKey is VICKGSIBXCYZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S.C2H4O2/c1-3-6(10(14)15-4-2)7-5-16-9(13-7)8(11)12;1-2(3)4/h5-6H,3-4H2,1-2H3,(H3,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate?
acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate has a molecular weight of 301.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-(2-carbamimidoyl-1,3-thiazol-4-yl)butanoate is sourced from PubChem (CID 174714544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).