(E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine

C12H12ClN3OS — CID 177479201

IUPAC(E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine
SMILESCC(C)N1CS/C1=N/c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H12ClN3OS/c1-7(2)16-6-18-12(16)15-11-14-9-5-8(13)3-4-10(9)17-11/h3-5,7H,6H2,1-2H3/b15-12+
InChIKeyLFIIIPGYWSRWSQ-NTCAYCPXSA-N
MW281.77 g/mol
LogP3.88
Rot. Bonds2

About (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine

(E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine (PubChem CID 177479201) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine.

Molecular Properties

Compound Name(E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine
PubChem CID177479201
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name(E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine
SMILESCC(C)N1CS/C1=N/c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H12ClN3OS/c1-7(2)16-6-18-12(16)15-11-14-9-5-8(13)3-4-10(9)17-11/h3-5,7H,6H2,1-2H3/b15-12+
InChIKeyLFIIIPGYWSRWSQ-NTCAYCPXSA-N
XLogP3.88
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(1-chloroethyl)-1,3-benzoxazole
CID 43115623
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
5-chloro-2-propan-2-ylsulfanyl-1,3-benzoxazole
CID 11310720
2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide
CID 14867417
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452
2-butyl-5-chloro-1,3-benzoxazole
CID 3726019
3-amino-3-(5-chloro-1,3-benzoxazol-2-yl)propan-1-ol
CID 61229900
2-(5-bromo-3-pyridinyl)-5-chloro-1,3-benzoxazole
CID 95909945
N'-(5-chloro-1,3-benzoxazol-2-yl)-N'-methylethane-1,2-diamine
CID 83839740
(3R,5R)-3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-5-methyloxolan-2-one
CID 41104585
5-chloro-2-(4-methylpiperidin-4-yl)-1,3-benzoxazole
CID 55177954

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine?
The IUPAC name of (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine (CID 177479201) is (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine.
What is the SMILES notation for (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine?
The canonical SMILES for (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine is CC(C)N1CS/C1=N/c1nc2cc(Cl)ccc2o1.
What is the InChIKey of (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine?
The InChIKey is LFIIIPGYWSRWSQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-7(2)16-6-18-12(16)15-11-14-9-5-8(13)3-4-10(9)17-11/h3-5,7H,6H2,1-2H3/b15-12+.
What are the key properties of (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine?
(E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine has a molecular weight of 281.77 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine is sourced from PubChem (CID 177479201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).