N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide

C24H19BrN2O2S — CID 5134174

IUPACN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide
SMILESCc1ccc(-c2nc(NC(=O)C=Cc3ccc(Br)o3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19BrN2O2S/c1-15-3-7-17(8-4-15)22-23(18-9-5-16(2)6-10-18)30-24(27-22)26-21(28)14-12-19-11-13-20(25)29-19/h3-14H,1-2H3,(H,26,27,28)
InChIKeyGCYDDTGRFDQRPF-UHFFFAOYSA-N
MW479.40 g/mol
LogP7.10
Rot. Bonds5

About N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide

N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide (PubChem CID 5134174) has the molecular formula C24H19BrN2O2S and a molecular weight of 479.40 g/mol. Its IUPAC name is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide
PubChem CID5134174
Molecular FormulaC24H19BrN2O2S
Molecular Weight479.40 g/mol
Exact Mass478.04
IUPAC NameN-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide
SMILESCc1ccc(-c2nc(NC(=O)C=Cc3ccc(Br)o3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19BrN2O2S/c1-15-3-7-17(8-4-15)22-23(18-9-5-16(2)6-10-18)30-24(27-22)26-21(28)14-12-19-11-13-20(25)29-19/h3-14H,1-2H3,(H,26,27,28)
InChIKeyGCYDDTGRFDQRPF-UHFFFAOYSA-N
XLogP7.10
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 57.10
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

(E)-3-(5-bromofuran-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 40650766
N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4152781
3-(5-bromofuran-2-yl)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3895639
(E)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 730245
(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2123806
ethyl 2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 2309599
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2701436
2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242170
4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 843290
3-(2,6-dichlorophenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4113800
N-[5-(4-bromophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 137463397
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357230

Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide?
The IUPAC name of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide (CID 5134174) is N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide is Cc1ccc(-c2nc(NC(=O)C=Cc3ccc(Br)o3)sc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide?
The InChIKey is GCYDDTGRFDQRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O2S/c1-15-3-7-17(8-4-15)22-23(18-9-5-16(2)6-10-18)30-24(27-22)26-21(28)14-12-19-11-13-20(25)29-19/h3-14H,1-2H3,(H,26,27,28).
What are the key properties of N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide?
N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide has a molecular weight of 479.40 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-bromofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 5134174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).