(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid

C14H20N2O4S — CID 10086876

IUPAC(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid
SMILESCCC/C=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H20N2O4S/c1-5-6-7-9(11(17)18)10-8-21-12(15-10)16-13(19)20-14(2,3)4/h7-8H,5-6H2,1-4H3,(H,17,18)(H,15,16,19)/b9-7-
InChIKeyISDAMUUYTJGRDB-CLFYSBASSA-N
MW312.39 g/mol
LogP3.76
Rot. Bonds5

About (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid

(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid (PubChem CID 10086876) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid
PubChem CID10086876
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid
SMILESCCC/C=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C14H20N2O4S/c1-5-6-7-9(11(17)18)10-8-21-12(15-10)16-13(19)20-14(2,3)4/h7-8H,5-6H2,1-4H3,(H,17,18)(H,15,16,19)/b9-7-
InChIKeyISDAMUUYTJGRDB-CLFYSBASSA-N
XLogP3.76
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid?
The IUPAC name of (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid (CID 10086876) is (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid.
What is the SMILES notation for (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid?
The canonical SMILES for (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid is CCC/C=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid?
The InChIKey is ISDAMUUYTJGRDB-CLFYSBASSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-5-6-7-9(11(17)18)10-8-21-12(15-10)16-13(19)20-14(2,3)4/h7-8H,5-6H2,1-4H3,(H,17,18)(H,15,16,19)/b9-7-.
What are the key properties of (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid?
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid has a molecular weight of 312.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]hex-2-enoic acid is sourced from PubChem (CID 10086876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).