tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate

C19H22FN3O4S — CID 143842334

IUPACtert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)S2)C1
InChIInChI=1S/C19H22FN3O4S/c1-19(2,3)27-18(26)21-13-6-7-23(10-13)17-22-16(25)15(28-17)9-11-8-12(20)4-5-14(11)24/h4-5,8-9,13,24H,6-7,10H2,1-3H3,(H,21,26)/b15-9-
InChIKeyAIQFTFAJSOZSMO-DHDCSXOGSA-N
MW407.47 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 143842334) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID143842334
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Nametert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)S2)C1
InChIInChI=1S/C19H22FN3O4S/c1-19(2,3)27-18(26)21-13-6-7-23(10-13)17-22-16(25)15(28-17)9-11-8-12(20)4-5-14(11)24/h4-5,8-9,13,24H,6-7,10H2,1-3H3,(H,21,26)/b15-9-
InChIKeyAIQFTFAJSOZSMO-DHDCSXOGSA-N
XLogP3.10
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-one
CID 143842517
(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 87522323
(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 70954079
(5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 70951051
tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423258
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;ethane
CID 143842439
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 168518281
tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423323
tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate
CID 76618680
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate (CID 143842334) is tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)S2)C1.
What is the InChIKey of tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is AIQFTFAJSOZSMO-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-19(2,3)27-18(26)21-13-6-7-23(10-13)17-22-16(25)15(28-17)9-11-8-12(20)4-5-14(11)24/h4-5,8-9,13,24H,6-7,10H2,1-3H3,(H,21,26)/b15-9-.
What are the key properties of tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 143842334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).