N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C21H19ClN2OS — CID 4657043

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H19ClN2OS/c1-14(2)16-6-3-15(4-7-16)5-12-20(25)24-21-23-19(13-26-21)17-8-10-18(22)11-9-17/h3-14H,1-2H3,(H,23,24,25)
InChIKeyXFWIELOHKUKQMJ-UHFFFAOYSA-N
MW382.92 g/mol
LogP6.24
Rot. Bonds5

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 4657043) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID4657043
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(C=CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H19ClN2OS/c1-14(2)16-6-3-15(4-7-16)5-12-20(25)24-21-23-19(13-26-21)17-8-10-18(22)11-9-17/h3-14H,1-2H3,(H,23,24,25)
InChIKeyXFWIELOHKUKQMJ-UHFFFAOYSA-N
XLogP6.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904
3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4188807
(E)-3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6031986
(E)-N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6369891
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
(E)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6020814
3-(4-chlorophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5139466
(E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6079591
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 39072180
3-(4-chlorophenyl)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 4199760
3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3315270
3-(4-chlorophenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4674865

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 4657043) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(C=CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is XFWIELOHKUKQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c1-14(2)16-6-3-15(4-7-16)5-12-20(25)24-21-23-19(13-26-21)17-8-10-18(22)11-9-17/h3-14H,1-2H3,(H,23,24,25).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 382.92 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 4657043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).