tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

C19H20F3N3O3S — CID 55970240

IUPACtert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCc1nc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C19H20F3N3O3S/c1-11-23-13(10-29-11)6-8-16(26)24-15-9-12(19(20,21)22)5-7-14(15)25-17(27)28-18(2,3)4/h5-10H,1-4H3,(H,24,26)(H,25,27)/b8-6+
InChIKeyMVFDCKVMZHIPJH-SOFGYWHQSA-N
MW427.45 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 55970240) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID55970240
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Nametert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCc1nc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C19H20F3N3O3S/c1-11-23-13(10-29-11)6-8-16(26)24-15-9-12(19(20,21)22)5-7-14(15)25-17(27)28-18(2,3)4/h5-10H,1-4H3,(H,24,26)(H,25,27)/b8-6+
InChIKeyMVFDCKVMZHIPJH-SOFGYWHQSA-N
XLogP5.47
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592074
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
tert-butyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55971129
tert-butyl N-[2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970622
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358258
tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 81003762
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
3,3,3-trifluoro-2-methyl-2-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]propanoic acid
CID 79796159
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 141270823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 55970240) is tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is Cc1nc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MVFDCKVMZHIPJH-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-11-23-13(10-29-11)6-8-16(26)24-15-9-12(19(20,21)22)5-7-14(15)25-17(27)28-18(2,3)4/h5-10H,1-4H3,(H,24,26)(H,25,27)/b8-6+.
What are the key properties of tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 427.45 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 55970240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).