propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate

C18H18ClNO4S — CID 54427215

IUPACpropan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate
SMILESCSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1C(=O)OC(C)C
InChIInChI=1S/C18H18ClNO4S/c1-9(2)23-18(22)14-13(19)7-6-11(17(14)25-3)15(21)12-8-20-24-16(12)10-4-5-10/h6-10H,4-5H2,1-3H3
InChIKeyWEYCEZPQZWMCPV-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.72
Rot. Bonds6

About propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate

propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate (PubChem CID 54427215) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate
PubChem CID54427215
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Namepropan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate
SMILESCSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1C(=O)OC(C)C
InChIInChI=1S/C18H18ClNO4S/c1-9(2)23-18(22)14-13(19)7-6-11(17(14)25-3)15(21)12-8-20-24-16(12)10-4-5-10/h6-10H,4-5H2,1-3H3
InChIKeyWEYCEZPQZWMCPV-UHFFFAOYSA-N
XLogP4.72
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
CID 174312687
[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950261
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244
(5-cyclopropyl-1,2-oxazol-4-yl)-(4-methyl-3-methylsulfanylphenyl)methanone
CID 18977973
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54389085
[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54128440
[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950291
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 18996915
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
CID 54226370
(3-chloro-4-fluoro-2-methylsulfinylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67803231
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanone
CID 18950263
methyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-propylcarbamate
CID 22621148

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate?
The IUPAC name of propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate (CID 54427215) is propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate.
What is the SMILES notation for propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate?
The canonical SMILES for propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate is CSc1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate?
The InChIKey is WEYCEZPQZWMCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-9(2)23-18(22)14-13(19)7-6-11(17(14)25-3)15(21)12-8-20-24-16(12)10-4-5-10/h6-10H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate?
propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate has a molecular weight of 379.87 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate is sourced from PubChem (CID 54427215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).