[3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate

C16H13ClN2O3S — CID 90384001

IUPAC[3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate
SMILESNC(=O)OCc1cc(-c2ccc(Cc3ccc(Cl)s3)cc2)no1
InChIInChI=1S/C16H13ClN2O3S/c17-15-6-5-13(23-15)7-10-1-3-11(4-2-10)14-8-12(22-19-14)9-21-16(18)20/h1-6,8H,7,9H2,(H2,18,20)
InChIKeyNOQYWRWZSNIMMF-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.24
Rot. Bonds5

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

[3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate (PubChem CID 90384001) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is [3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate.

Molecular Properties

Compound Name[3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate
PubChem CID90384001
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name[3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate
SMILESNC(=O)OCc1cc(-c2ccc(Cc3ccc(Cl)s3)cc2)no1
InChIInChI=1S/C16H13ClN2O3S/c17-15-6-5-13(23-15)7-10-1-3-11(4-2-10)14-8-12(22-19-14)9-21-16(18)20/h1-6,8H,7,9H2,(H2,18,20)
InChIKeyNOQYWRWZSNIMMF-UHFFFAOYSA-N
XLogP4.24
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate?
The IUPAC name of [3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate (CID 90384001) is [3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate.
What is the SMILES notation for [3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate?
The canonical SMILES for [3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate is NC(=O)OCc1cc(-c2ccc(Cc3ccc(Cl)s3)cc2)no1.
What is the InChIKey of [3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate?
The InChIKey is NOQYWRWZSNIMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c17-15-6-5-13(23-15)7-10-1-3-11(4-2-10)14-8-12(22-19-14)9-21-16(18)20/h1-6,8H,7,9H2,(H2,18,20).
What are the key properties of [3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate?
[3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate has a molecular weight of 348.81 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(5-chlorothiophen-2-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl carbamate is sourced from PubChem (CID 90384001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).