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

C21H18Cl2N2OS — CID 6079591

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC(C)c1ccc(-c2csc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C21H18Cl2N2OS/c1-13(2)14-3-5-16(6-4-14)19-12-27-21(24-19)25-20(26)10-8-15-7-9-17(22)11-18(15)23/h3-13H,1-2H3,(H,24,25,26)/b10-8+
InChIKeyFCQSMHVFAGYHCL-CSKARUKUSA-N
MW417.36 g/mol
LogP6.89
Rot. Bonds5

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

(E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 6079591) has the molecular formula C21H18Cl2N2OS and a molecular weight of 417.36 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID6079591
Molecular FormulaC21H18Cl2N2OS
Molecular Weight417.36 g/mol
Exact Mass416.05
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC(C)c1ccc(-c2csc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C21H18Cl2N2OS/c1-13(2)14-3-5-16(6-4-14)19-12-27-21(24-19)25-20(26)10-8-15-7-9-17(22)11-18(15)23/h3-13H,1-2H3,(H,24,25,26)/b10-8+
InChIKeyFCQSMHVFAGYHCL-CSKARUKUSA-N
XLogP6.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 56.89
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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043
(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904
2,4-dichloro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 5057994
3-(2,4-dichlorophenyl)-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4500497
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
3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3638700
(E)-3-(2,4-dichlorophenyl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6260356
(E)-N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6369891
(E)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6020814
(E)-3-(2,4-dichlorophenyl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108751443
3-(2-chlorophenyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4172401

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 6079591) is (E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CC(C)c1ccc(-c2csc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is FCQSMHVFAGYHCL-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18Cl2N2OS/c1-13(2)14-3-5-16(6-4-14)19-12-27-21(24-19)25-20(26)10-8-15-7-9-17(22)11-18(15)23/h3-13H,1-2H3,(H,24,25,26)/b10-8+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 417.36 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 6079591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).