6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one

C14H15ClN2O3S — CID 56813513

IUPAC6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCSCC1
InChIInChI=1S/C14H15ClN2O3S/c15-10-1-2-11-12(9-10)20-14(19)17(11)4-3-13(18)16-5-7-21-8-6-16/h1-2,9H,3-8H2
InChIKeyAIZULRNDXPLYTK-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.21
Rot. Bonds3

About 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one

6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one (PubChem CID 56813513) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one
PubChem CID56813513
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCSCC1
InChIInChI=1S/C14H15ClN2O3S/c15-10-1-2-11-12(9-10)20-14(19)17(11)4-3-13(18)16-5-7-21-8-6-16/h1-2,9H,3-8H2
InChIKeyAIZULRNDXPLYTK-UHFFFAOYSA-N
XLogP2.21
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821
6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 9226774
6-chloro-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 41075219
(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124944223
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
6-chloro-3-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 8950079
6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110154997
3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55724319
3-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 41105401
6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 94106733
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 9143727

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one (CID 56813513) is 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCSCC1.
What is the InChIKey of 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one?
The InChIKey is AIZULRNDXPLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-10-1-2-11-12(9-10)20-14(19)17(11)4-3-13(18)16-5-7-21-8-6-16/h1-2,9H,3-8H2.
What are the key properties of 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one?
6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one has a molecular weight of 326.81 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 56813513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).