ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate

C19H14ClNO2S3 — CID 59385120

IUPACethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cc3ccccc3s2)sc1-c1ccc(Cl)s1
InChIInChI=1S/C19H14ClNO2S3/c1-2-23-17(22)10-12-18(14-7-8-16(20)25-14)26-19(21-12)15-9-11-5-3-4-6-13(11)24-15/h3-9H,2,10H2,1H3
InChIKeyFUGJRZMUQWTSRG-UHFFFAOYSA-N
MW419.98 g/mol
LogP6.51
Rot. Bonds5

About ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 59385120) has the molecular formula C19H14ClNO2S3 and a molecular weight of 419.98 g/mol. Its IUPAC name is ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate
PubChem CID59385120
Molecular FormulaC19H14ClNO2S3
Molecular Weight419.98 g/mol
Exact Mass418.99
IUPAC Nameethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cc3ccccc3s2)sc1-c1ccc(Cl)s1
InChIInChI=1S/C19H14ClNO2S3/c1-2-23-17(22)10-12-18(14-7-8-16(20)25-14)26-19(21-12)15-9-11-5-3-4-6-13(11)24-15/h3-9H,2,10H2,1H3
InChIKeyFUGJRZMUQWTSRG-UHFFFAOYSA-N
XLogP6.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.98
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate (CID 59385120) is ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(-c2cc3ccccc3s2)sc1-c1ccc(Cl)s1.
What is the InChIKey of ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is FUGJRZMUQWTSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO2S3/c1-2-23-17(22)10-12-18(14-7-8-16(20)25-14)26-19(21-12)15-9-11-5-3-4-6-13(11)24-15/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 419.98 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-benzothiophen-2-yl)-5-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 59385120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).