ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate

C18H20ClN3O3S3 — CID 57394053

IUPACethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1
InChIInChI=1S/C18H20ClN3O3S3/c1-5-25-14(23)6-7-26-16-20-11-9-12(10(19)8-13(11)27-16)22-17(24)28-15(21-22)18(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyMLJGGCXPCLVPBK-UHFFFAOYSA-N
MW458.03 g/mol
LogP4.90
Rot. Bonds6

About ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate

ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate (PubChem CID 57394053) has the molecular formula C18H20ClN3O3S3 and a molecular weight of 458.03 g/mol. Its IUPAC name is ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
PubChem CID57394053
Molecular FormulaC18H20ClN3O3S3
Molecular Weight458.03 g/mol
Exact Mass457.04
IUPAC Nameethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1
InChIInChI=1S/C18H20ClN3O3S3/c1-5-25-14(23)6-7-26-16-20-11-9-12(10(19)8-13(11)27-16)22-17(24)28-15(21-22)18(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyMLJGGCXPCLVPBK-UHFFFAOYSA-N
XLogP4.90
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate (CID 57394053) is ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate is CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1.
What is the InChIKey of ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The InChIKey is MLJGGCXPCLVPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S3/c1-5-25-14(23)6-7-26-16-20-11-9-12(10(19)8-13(11)27-16)22-17(24)28-15(21-22)18(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate has a molecular weight of 458.03 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(5-tert-butyl-2-oxo-1,3,4-thiadiazol-3-yl)-6-chloro-1,3-benzothiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 57394053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).