ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate

C18H22ClNO3S — CID 118554858

IUPACethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Sc2c(Cl)ccc3nc(C(C)(C)C)oc23)C1
InChIInChI=1S/C18H22ClNO3S/c1-5-22-16(21)10-8-11(9-10)24-15-12(19)6-7-13-14(15)23-17(20-13)18(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyYATCRGCMLDKKHI-UHFFFAOYSA-N
MW367.90 g/mol
LogP5.21
Rot. Bonds4

About ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate

ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate (PubChem CID 118554858) has the molecular formula C18H22ClNO3S and a molecular weight of 367.90 g/mol. Its IUPAC name is ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate
PubChem CID118554858
Molecular FormulaC18H22ClNO3S
Molecular Weight367.90 g/mol
Exact Mass367.10
IUPAC Nameethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Sc2c(Cl)ccc3nc(C(C)(C)C)oc23)C1
InChIInChI=1S/C18H22ClNO3S/c1-5-22-16(21)10-8-11(9-10)24-15-12(19)6-7-13-14(15)23-17(20-13)18(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyYATCRGCMLDKKHI-UHFFFAOYSA-N
XLogP5.21
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.90
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
CID 158707027
tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole
CID 123405158
tert-butyl (3R)-3-[(6-chloro-2-iodo-1,3-benzoxazol-7-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 143568279
2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
CID 118540592
7-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-tert-butyl-6-chloro-1,3-benzoxazole
CID 118540358
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl 4-amino-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 13318377
ethyl 3-[4-(2-hydroxyethyl)phenyl]cyclobutane-1-carboxylate
CID 142526891
ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate
CID 18796645
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334082

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate (CID 118554858) is ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate is CCOC(=O)C1CC(Sc2c(Cl)ccc3nc(C(C)(C)C)oc23)C1.
What is the InChIKey of ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate?
The InChIKey is YATCRGCMLDKKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3S/c1-5-22-16(21)10-8-11(9-10)24-15-12(19)6-7-13-14(15)23-17(20-13)18(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate?
ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate has a molecular weight of 367.90 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 118554858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).