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

C17H24N2O4S — CID 10043598

IUPAC(Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=C/CC2CCCC2)C(=O)O)cs1
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)23-16(22)19-15-18-13(10-24-15)12(14(20)21)9-8-11-6-4-5-7-11/h9-11H,4-8H2,1-3H3,(H,20,21)(H,18,19,22)/b12-9-
InChIKeyNJKWPDUNVKKIAY-XFXZXTDPSA-N
MW352.46 g/mol
LogP4.54
Rot. Bonds5

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

(Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid (PubChem CID 10043598) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid
PubChem CID10043598
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=C/CC2CCCC2)C(=O)O)cs1
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)23-16(22)19-15-18-13(10-24-15)12(14(20)21)9-8-11-6-4-5-7-11/h9-11H,4-8H2,1-3H3,(H,20,21)(H,18,19,22)/b12-9-
InChIKeyNJKWPDUNVKKIAY-XFXZXTDPSA-N
XLogP4.54
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.54
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)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid?
The IUPAC name of (Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid (CID 10043598) is (Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid?
The canonical SMILES for (Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid is CC(C)(C)OC(=O)Nc1nc(/C(=C/CC2CCCC2)C(=O)O)cs1.
What is the InChIKey of (Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid?
The InChIKey is NJKWPDUNVKKIAY-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-17(2,3)23-16(22)19-15-18-13(10-24-15)12(14(20)21)9-8-11-6-4-5-7-11/h9-11H,4-8H2,1-3H3,(H,20,21)(H,18,19,22)/b12-9-.
What are the key properties of (Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid?
(Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid has a molecular weight of 352.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid is sourced from PubChem (CID 10043598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).