2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C18H16ClN3O3S — CID 43067883

IUPAC2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2o1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H16ClN3O3S/c19-12-3-4-13-16(8-12)25-18(21-13)26-10-15(23)11-7-14(20-9-11)17(24)22-5-1-2-6-22/h3-4,7-9,20H,1-2,5-6,10H2
InChIKeyDMTNESSNZIASAG-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.02
Rot. Bonds5

About 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 43067883) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID43067883
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2o1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H16ClN3O3S/c19-12-3-4-13-16(8-12)25-18(21-13)26-10-15(23)11-7-14(20-9-11)17(24)22-5-1-2-6-22/h3-4,7-9,20H,1-2,5-6,10H2
InChIKeyDMTNESSNZIASAG-UHFFFAOYSA-N
XLogP4.02
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 43067883) is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is O=C(CSc1nc2ccc(Cl)cc2o1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is DMTNESSNZIASAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c19-12-3-4-13-16(8-12)25-18(21-13)26-10-15(23)11-7-14(20-9-11)17(24)22-5-1-2-6-22/h3-4,7-9,20H,1-2,5-6,10H2.
What are the key properties of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 389.86 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 43067883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).