ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate

C22H21Cl2FN4O3S2 — CID 11307275

IUPACethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cc2Cl)CC1
InChIInChI=1S/C22H21Cl2FN4O3S2/c1-2-32-19(30)10-28-3-5-29(6-4-28)20-15(24)7-13(8-16(20)25)21(31)27-22-26-17(12-34-22)18-9-14(23)11-33-18/h7-9,11-12H,2-6,10H2,1H3,(H,26,27,31)
InChIKeyFCOVGCWLXWXQIE-UHFFFAOYSA-N
MW543.47 g/mol
LogP5.25
Rot. Bonds7

About ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate

ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate (PubChem CID 11307275) has the molecular formula C22H21Cl2FN4O3S2 and a molecular weight of 543.47 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate
PubChem CID11307275
Molecular FormulaC22H21Cl2FN4O3S2
Molecular Weight543.47 g/mol
Exact Mass542.04
IUPAC Nameethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cc2Cl)CC1
InChIInChI=1S/C22H21Cl2FN4O3S2/c1-2-32-19(30)10-28-3-5-29(6-4-28)20-15(24)7-13(8-16(20)25)21(31)27-22-26-17(12-34-22)18-9-14(23)11-33-18/h7-9,11-12H,2-6,10H2,1H3,(H,26,27,31)
InChIKeyFCOVGCWLXWXQIE-UHFFFAOYSA-N
XLogP5.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate (CID 11307275) is ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)cs3)cc2Cl)CC1.
What is the InChIKey of ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate?
The InChIKey is FCOVGCWLXWXQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3S2/c1-2-32-19(30)10-28-3-5-29(6-4-28)20-15(24)7-13(8-16(20)25)21(31)27-22-26-17(12-34-22)18-9-14(23)11-33-18/h7-9,11-12H,2-6,10H2,1H3,(H,26,27,31).
What are the key properties of ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate has a molecular weight of 543.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-6-fluorophenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 11307275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).