N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H20BrCl2N5O2S2 — CID 19639846

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20BrCl2N5O2S2/c1-3-31-21(13(2)33-19-9-8-16(25)10-17(19)26)29-30-23(31)35-12-20(32)28-22-27-18(11-34-22)14-4-6-15(24)7-5-14/h4-11,13H,3,12H2,1-2H3,(H,27,28,32)
InChIKeySUVHLZFCKULBNM-UHFFFAOYSA-N
MW613.39 g/mol
LogP7.36
Rot. Bonds9

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19639846) has the molecular formula C23H20BrCl2N5O2S2 and a molecular weight of 613.39 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19639846
Molecular FormulaC23H20BrCl2N5O2S2
Molecular Weight613.39 g/mol
Exact Mass610.96
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20BrCl2N5O2S2/c1-3-31-21(13(2)33-19-9-8-16(25)10-17(19)26)29-30-23(31)35-12-20(32)28-22-27-18(11-34-22)14-4-6-15(24)7-5-14/h4-11,13H,3,12H2,1-2H3,(H,27,28,32)
InChIKeySUVHLZFCKULBNM-UHFFFAOYSA-N
XLogP7.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.39
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306920
2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19639964
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638743
2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17306901
2,4-dichloro-N-[1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2944806
2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17307246
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2,4-dichlorophenyl)sulfanylacetamide
CID 23765185
N-[(1S)-1-[5-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126135633
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639915
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17306164
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716431
2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17302539

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19639846) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1C(C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SUVHLZFCKULBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N5O2S2/c1-3-31-21(13(2)33-19-9-8-16(25)10-17(19)26)29-30-23(31)35-12-20(32)28-22-27-18(11-34-22)14-4-6-15(24)7-5-14/h4-11,13H,3,12H2,1-2H3,(H,27,28,32).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 613.39 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19639846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).