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

C21H19BrN2O3S2 — CID 173145043

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
SMILESCCCS(=O)(=O)c1ccc(C=CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C21H19BrN2O3S2/c1-2-13-29(26,27)18-10-3-15(4-11-18)5-12-20(25)24-21-23-19(14-28-21)16-6-8-17(22)9-7-16/h3-12,14H,2,13H2,1H3,(H,23,24,25)
InChIKeyCFMOCAQXXSXJQS-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.41
Rot. Bonds7

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide (PubChem CID 173145043) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
PubChem CID173145043
Molecular FormulaC21H19BrN2O3S2
Molecular Weight491.43 g/mol
Exact Mass490.00
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
SMILESCCCS(=O)(=O)c1ccc(C=CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C21H19BrN2O3S2/c1-2-13-29(26,27)18-10-3-15(4-11-18)5-12-20(25)24-21-23-19(14-28-21)16-6-8-17(22)9-7-16/h3-12,14H,2,13H2,1H3,(H,23,24,25)
InChIKeyCFMOCAQXXSXJQS-UHFFFAOYSA-N
XLogP5.41
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.41
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

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
CID 87722151
3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 173145145
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
(Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722246
3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3710976
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
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 4259251
3-(4-chlorophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5139466
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
(E)-N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 8502228
3-(benzenesulfonyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide
CID 41235081

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide (CID 173145043) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide is CCCS(=O)(=O)c1ccc(C=CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide?
The InChIKey is CFMOCAQXXSXJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c1-2-13-29(26,27)18-10-3-15(4-11-18)5-12-20(25)24-21-23-19(14-28-21)16-6-8-17(22)9-7-16/h3-12,14H,2,13H2,1H3,(H,23,24,25).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide has a molecular weight of 491.43 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 173145043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).