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

C13H18N2O4S — CID 175674599

IUPAC(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid
SMILESC/C=C/C(C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h5-8H,1-4H3,(H,16,17)(H,14,15,18)/b6-5+
InChIKeyJJHQLUIWONCOOJ-AATRIKPKSA-N
MW298.36 g/mol
LogP3.23
Rot. Bonds4

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

(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid (PubChem CID 175674599) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid
PubChem CID175674599
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid
SMILESC/C=C/C(C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h5-8H,1-4H3,(H,16,17)(H,14,15,18)/b6-5+
InChIKeyJJHQLUIWONCOOJ-AATRIKPKSA-N
XLogP3.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate
CID 91224760
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl] formate
CID 88716756
1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
CID 139735139
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
methyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 58913263
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride
CID 88691310
methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-oxophosphanium
CID 87420278

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid?
The IUPAC name of (E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid (CID 175674599) is (E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid.
What is the SMILES notation for (E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid?
The canonical SMILES for (E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid is C/C=C/C(C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of (E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid?
The InChIKey is JJHQLUIWONCOOJ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h5-8H,1-4H3,(H,16,17)(H,14,15,18)/b6-5+.
What are the key properties of (E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid?
(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid has a molecular weight of 298.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid is sourced from PubChem (CID 175674599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).