2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate

C17H13ClNO3S2- — CID 59384707

IUPAC2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate
SMILESCSCc1ccc(-c2nc(CC(=O)[O-])c(-c3ccc(Cl)s3)o2)cc1
InChIInChI=1S/C17H14ClNO3S2/c1-23-9-10-2-4-11(5-3-10)17-19-12(8-15(20)21)16(22-17)13-6-7-14(18)24-13/h2-7H,8-9H2,1H3,(H,20,21)/p-1
InChIKeyIJDDOSFHXGFVDO-UHFFFAOYSA-M
MW378.88 g/mol
LogP3.88
Rot. Bonds6

About 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate

2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate (PubChem CID 59384707) has the molecular formula C17H13ClNO3S2- and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Name2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate
PubChem CID59384707
Molecular FormulaC17H13ClNO3S2-
Molecular Weight378.88 g/mol
Exact Mass378.00
IUPAC Name2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate
SMILESCSCc1ccc(-c2nc(CC(=O)[O-])c(-c3ccc(Cl)s3)o2)cc1
InChIInChI=1S/C17H14ClNO3S2/c1-23-9-10-2-4-11(5-3-10)17-19-12(8-15(20)21)16(22-17)13-6-7-14(18)24-13/h2-7H,8-9H2,1H3,(H,20,21)/p-1
InChIKeyIJDDOSFHXGFVDO-UHFFFAOYSA-M
XLogP3.88
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate with MolForge

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Related Compounds

Phenylpropanoic acid derivative, 17a
CID 44246273
2-{[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-[(thiophen-2-YL)methyl]acetamide
CID 9550453
2-{[2-(2-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-[(thiophen-2-YL)methyl]acetamide
CID 9550785
5-(4-Methanesulfonyl-phenyl)-2-methyl-4-(5-methyl-thiophen-2-yl)-oxazole
CID 10088207
4-(5-Chloro-thiophen-2-yl)-5-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 11725645
4-[4-(5-Chloro-thiophen-2-yl)-2-methyl-oxazol-5-yl]-benzenesulfonamide
CID 15871000
4-Oxazoleacetic acid, 2-(p-fluorophenyl)-5-(3-thienyl)-
CID 3069787
2-({[2-(2-Chlorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)acetic acid
CID 6624341
({[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetic acid
CID 9551422
4-(5-Ethyl-thiophen-2-yl)-5-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 44374403
5-(5-Chloro-thiophen-2-yl)-4-(4-methanesulfonyl-phenyl)-2-methyl-oxazole
CID 15429226
Ethyl 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetate
CID 5309086

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate?
The IUPAC name of 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate (CID 59384707) is 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate?
The canonical SMILES for 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate is CSCc1ccc(-c2nc(CC(=O)[O-])c(-c3ccc(Cl)s3)o2)cc1.
What is the InChIKey of 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate?
The InChIKey is IJDDOSFHXGFVDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14ClNO3S2/c1-23-9-10-2-4-11(5-3-10)17-19-12(8-15(20)21)16(22-17)13-6-7-14(18)24-13/h2-7H,8-9H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate?
2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate has a molecular weight of 378.88 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chlorothiophen-2-yl)-2-[4-(methylsulfanylmethyl)phenyl]-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 59384707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).