N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide

C21H17FN2O3S — CID 155518055

IUPACN-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(C)c(C(=O)/C=C/c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H17FN2O3S/c1-13-19(18(25)12-5-14-3-8-16(22)9-4-14)28-21(23-13)24-20(26)15-6-10-17(27-2)11-7-15/h3-12H,1-2H3,(H,23,24,26)/b12-5+
InChIKeyDKXFFFSVJFRAKL-LFYBBSHMSA-N
MW396.44 g/mol
LogP4.75
Rot. Bonds6

About N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide

N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide (PubChem CID 155518055) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide
PubChem CID155518055
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC NameN-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(C)c(C(=O)/C=C/c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H17FN2O3S/c1-13-19(18(25)12-5-14-3-8-16(22)9-4-14)28-21(23-13)24-20(26)15-6-10-17(27-2)11-7-15/h3-12H,1-2H3,(H,23,24,26)/b12-5+
InChIKeyDKXFFFSVJFRAKL-LFYBBSHMSA-N
XLogP4.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
(4-Amino-2-((4-methoxyphenyl)amino)-1,3-thiazol-5-yl)(4-methoxyphenyl)methanone
CID 399618
(4-Amino-2-anilino-1,3-thiazol-5-yl)(4-methoxyphenyl)methanone
CID 399616
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-Methoxy-N-(4-phenyl-2-thiazolyl)benzamide
CID 668712
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 803577
(4-Amino-2-anilino-1,3-thiazol-5-yl)(3,4-dimethoxyphenyl)methanone
CID 1512279
{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-fluorophenyl)methanone
CID 1512476
2-[(3,4-dimethoxybenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 897375
[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](3-Methoxyphenyl)methanone
CID 44250180
A1AR antagonist 3
CID 129834603
Methyl 2-(4-ethoxybenzamido)-4-methylthiazole-5-carboxylate
CID 1877175

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide (CID 155518055) is N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc(C)c(C(=O)/C=C/c3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide?
The InChIKey is DKXFFFSVJFRAKL-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-13-19(18(25)12-5-14-3-8-16(22)9-4-14)28-21(23-13)24-20(26)15-6-10-17(27-2)11-7-15/h3-12H,1-2H3,(H,23,24,26)/b12-5+.
What are the key properties of N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide?
N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide has a molecular weight of 396.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 155518055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).