[4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate

C27H23N3O3S — CID 6734491

IUPAC[4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate
SMILESO=C(Cc1csc(-c2ccccc2)n1)NNC(=O)OCc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C27H23N3O3S/c31-25(17-24-19-34-26(28-24)23-9-5-2-6-10-23)29-30-27(32)33-18-22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20/h1-16,19H,17-18H2,(H,29,31)(H,30,32)
InChIKeyXNCKHIHIDOUTSZ-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.48
Rot. Bonds7

About [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate

[4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate (PubChem CID 6734491) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate.

Molecular Properties

Compound Name[4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate
PubChem CID6734491
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name[4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate
SMILESO=C(Cc1csc(-c2ccccc2)n1)NNC(=O)OCc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C27H23N3O3S/c31-25(17-24-19-34-26(28-24)23-9-5-2-6-10-23)29-30-27(32)33-18-22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20/h1-16,19H,17-18H2,(H,29,31)(H,30,32)
InChIKeyXNCKHIHIDOUTSZ-UHFFFAOYSA-N
XLogP5.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]benzohydrazide
CID 4800325
2-(2-phenyl-1,3-thiazol-4-yl)acetohydrazide
CID 2740630
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
benzyl 2-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetate
CID 32982193
benzyl 2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 18271955
2-(2-phenyl-1,3-thiazol-4-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 23610169
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
benzyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918530
N-(3-hydroxyphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 78783427
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-phenylethenylsulfonylamino)propanoate
CID 4797496
sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate?
The IUPAC name of [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate (CID 6734491) is [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate.
What is the SMILES notation for [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate?
The canonical SMILES for [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate is O=C(Cc1csc(-c2ccccc2)n1)NNC(=O)OCc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate?
The InChIKey is XNCKHIHIDOUTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c31-25(17-24-19-34-26(28-24)23-9-5-2-6-10-23)29-30-27(32)33-18-22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20/h1-16,19H,17-18H2,(H,29,31)(H,30,32).
What are the key properties of [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate?
[4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate has a molecular weight of 469.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethenyl)phenyl]methyl N-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]carbamate is sourced from PubChem (CID 6734491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).