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

C18H11BrCl2N2OS — CID 3710976

IUPAC3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C18H11BrCl2N2OS/c19-13-5-1-11(2-6-13)3-8-17(24)23-18-22-16(10-25-18)12-4-7-14(20)15(21)9-12/h1-10H,(H,22,23,24)
InChIKeyKQVGFPYZNFEAOK-UHFFFAOYSA-N
MW454.18 g/mol
LogP6.53
Rot. Bonds4

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

3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3710976) has the molecular formula C18H11BrCl2N2OS and a molecular weight of 454.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID3710976
Molecular FormulaC18H11BrCl2N2OS
Molecular Weight454.18 g/mol
Exact Mass451.92
IUPAC Name3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C18H11BrCl2N2OS/c19-13-5-1-11(2-6-13)3-8-17(24)23-18-22-16(10-25-18)12-4-7-14(20)15(21)9-12/h1-10H,(H,22,23,24)
InChIKeyKQVGFPYZNFEAOK-UHFFFAOYSA-N
XLogP6.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.18
LogP ≤ 56.53
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-bromophenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4161376
3-(4-bromophenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 4643848
3-(3,4-dichlorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4609730
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 844119
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5071825
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 1012057
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
(E)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6020814
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
CID 173145043
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5203328

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3710976) is 3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(C=Cc1ccc(Br)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is KQVGFPYZNFEAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2N2OS/c19-13-5-1-11(2-6-13)3-8-17(24)23-18-22-16(10-25-18)12-4-7-14(20)15(21)9-12/h1-10H,(H,22,23,24).
What are the key properties of 3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 454.18 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3710976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).