2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C16H16FN3O2S — CID 844544

IUPAC2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)/C=C/c2ccc(F)cc2)sc1C(=O)N(C)C
InChIInChI=1S/C16H16FN3O2S/c1-10-14(15(22)20(2)3)23-16(18-10)19-13(21)9-6-11-4-7-12(17)8-5-11/h4-9H,1-3H3,(H,18,19,21)/b9-6+
InChIKeyQDLCRNNSHOZPFC-RMKNXTFCSA-N
MW333.39 g/mol
LogP2.94
Rot. Bonds4

About 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 844544) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID844544
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)/C=C/c2ccc(F)cc2)sc1C(=O)N(C)C
InChIInChI=1S/C16H16FN3O2S/c1-10-14(15(22)20(2)3)23-16(18-10)19-13(21)9-6-11-4-7-12(17)8-5-11/h4-9H,1-3H3,(H,18,19,21)/b9-6+
InChIKeyQDLCRNNSHOZPFC-RMKNXTFCSA-N
XLogP2.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
CID 78414592
(E)-3-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7958407
2-[(2,4-difluorobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 39735335
(E)-3-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 898821
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 7729326
N,N,4-trimethyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
CID 108805886
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19212281
2-[(2-fluorobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 3285189
1-N,2-N-bis[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
CID 4065247
(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 4187510

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 844544) is 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)/C=C/c2ccc(F)cc2)sc1C(=O)N(C)C.
What is the InChIKey of 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is QDLCRNNSHOZPFC-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-10-14(15(22)20(2)3)23-16(18-10)19-13(21)9-6-11-4-7-12(17)8-5-11/h4-9H,1-3H3,(H,18,19,21)/b9-6+.
What are the key properties of 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 844544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).