(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one

C18H12ClNO3S2 — CID 2191217

IUPAC(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=N/C1=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H12ClNO3S2/c19-13-8-16-15(22-10-23-16)7-12(13)6-14-17(21)25-18(20-14)24-9-11-4-2-1-3-5-11/h1-8H,9-10H2/b14-6-
InChIKeyZQQBLRUQCQKNHF-NSIKDUERSA-N
MW389.89 g/mol
LogP4.97
Rot. Bonds3

About (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one

(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one (PubChem CID 2191217) has the molecular formula C18H12ClNO3S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one
PubChem CID2191217
Molecular FormulaC18H12ClNO3S2
Molecular Weight389.89 g/mol
Exact Mass388.99
IUPAC Name(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one
SMILESO=C1SC(SCc2ccccc2)=N/C1=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H12ClNO3S2/c19-13-8-16-15(22-10-23-16)7-12(13)6-14-17(21)25-18(20-14)24-9-11-4-2-1-3-5-11/h1-8H,9-10H2/b14-6-
InChIKeyZQQBLRUQCQKNHF-NSIKDUERSA-N
XLogP4.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one (CID 2191217) is (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one is O=C1SC(SCc2ccccc2)=N/C1=C\c1cc2c(cc1Cl)OCO2.
What is the InChIKey of (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one?
The InChIKey is ZQQBLRUQCQKNHF-NSIKDUERSA-N. The full InChI is InChI=1S/C18H12ClNO3S2/c19-13-8-16-15(22-10-23-16)7-12(13)6-14-17(21)25-18(20-14)24-9-11-4-2-1-3-5-11/h1-8H,9-10H2/b14-6-.
What are the key properties of (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one?
(4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one has a molecular weight of 389.89 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-benzylsulfanyl-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2191217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).