(2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate

C21H14F5NO3S — CID 139124869

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate
SMILESC=C[C@H](c1cncs1)[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OC)cc1
InChIInChI=1S/C21H14F5NO3S/c1-3-12(13-8-27-9-31-13)14(10-4-6-11(29-2)7-5-10)21(28)30-20-18(25)16(23)15(22)17(24)19(20)26/h3-9,12,14H,1H2,2H3/t12-,14-/m1/s1
InChIKeyNXLMNPZGMWCMQA-TZMCWYRMSA-N
MW455.40 g/mol
LogP5.51
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate

(2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate (PubChem CID 139124869) has the molecular formula C21H14F5NO3S and a molecular weight of 455.40 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate
PubChem CID139124869
Molecular FormulaC21H14F5NO3S
Molecular Weight455.40 g/mol
Exact Mass455.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate
SMILESC=C[C@H](c1cncs1)[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OC)cc1
InChIInChI=1S/C21H14F5NO3S/c1-3-12(13-8-27-9-31-13)14(10-4-6-11(29-2)7-5-10)21(28)30-20-18(25)16(23)15(22)17(24)19(20)26/h3-9,12,14H,1H2,2H3/t12-,14-/m1/s1
InChIKeyNXLMNPZGMWCMQA-TZMCWYRMSA-N
XLogP5.51
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate
CID 132608841
(6-methoxynaphthalen-2-yl)-(1,3-thiazol-5-yl)methanol
CID 22018460
(2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid
CID 101184774
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
(3R)-3-ethyl-2-(4-methoxyphenyl)pent-4-enoic acid
CID 142815770
(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
CID 101336331
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(1,3-thiazol-5-yl)methanimine
CID 18391469
[1-(4-methoxyphenyl)-2-(1,3-thiazol-5-yl)ethyl]hydrazine
CID 105190796
dimethyl 2-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]-2-methylpropanedioate
CID 11808469
(2,3,4,5,6-pentafluorophenyl) 4-(4-methoxyphenyl)thiophene-2-carboxylate
CID 87804707
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate (CID 139124869) is (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate is C=C[C@H](c1cncs1)[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OC)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate?
The InChIKey is NXLMNPZGMWCMQA-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H14F5NO3S/c1-3-12(13-8-27-9-31-13)14(10-4-6-11(29-2)7-5-10)21(28)30-20-18(25)16(23)15(22)17(24)19(20)26/h3-9,12,14H,1H2,2H3/t12-,14-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate?
(2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate has a molecular weight of 455.40 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate is sourced from PubChem (CID 139124869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).