5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one

C16H16ClN3O2S2 — CID 45276651

IUPAC5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one
SMILESC=CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIInChI=1S/C16H16ClN3O2S2/c1-5-6-23-14-18-10-8-11(9(17)7-12(10)24-14)20-15(21)22-13(19-20)16(2,3)4/h5,7-8H,1,6H2,2-4H3
InChIKeyWJOPEUUFXOPDOL-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.66
Rot. Bonds4

About 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one

5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one (PubChem CID 45276651) has the molecular formula C16H16ClN3O2S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one
PubChem CID45276651
Molecular FormulaC16H16ClN3O2S2
Molecular Weight381.91 g/mol
Exact Mass381.04
IUPAC Name5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one
SMILESC=CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIInChI=1S/C16H16ClN3O2S2/c1-5-6-23-14-18-10-8-11(9(17)7-12(10)24-14)20-15(21)22-13(19-20)16(2,3)4/h5,7-8H,1,6H2,2-4H3
InChIKeyWJOPEUUFXOPDOL-UHFFFAOYSA-N
XLogP4.66
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanylformate
CID 45276488
ethyl 2-[[5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 45276812
3-(2-amino-4-chloro-5-propan-2-yloxyphenyl)-5-tert-butyl-1,3,4-oxadiazol-2-one
CID 154112617
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 70135097
2-[[6-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 71660384
4-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-2,5-difluorobenzonitrile
CID 14699629
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 112779085
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;3,6-dichloro-2-methoxybenzoic acid
CID 70135444
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527
3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 4587182
2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 17136579
4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one
CID 71660292

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one (CID 45276651) is 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one is C=CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1.
What is the InChIKey of 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one?
The InChIKey is WJOPEUUFXOPDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S2/c1-5-6-23-14-18-10-8-11(9(17)7-12(10)24-14)20-15(21)22-13(19-20)16(2,3)4/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one?
5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one has a molecular weight of 381.91 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(6-chloro-2-prop-2-enylsulfanyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 45276651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).