4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one

C17H18N2OS3 — CID 10498894

IUPAC4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one
SMILESCc1c(-n2c(C)csc2=O)cc(-n2c(C)csc2=S)c(C)c1C
InChIInChI=1S/C17H18N2OS3/c1-9-7-22-16(20)18(9)14-6-15(13(5)11(3)12(14)4)19-10(2)8-23-17(19)21/h6-8H,1-5H3
InChIKeyRHAQMFOZHULFBR-UHFFFAOYSA-N
MW362.55 g/mol
LogP5.02
Rot. Bonds2

About 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one

4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one (PubChem CID 10498894) has the molecular formula C17H18N2OS3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one
PubChem CID10498894
Molecular FormulaC17H18N2OS3
Molecular Weight362.55 g/mol
Exact Mass362.06
IUPAC Name4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one
SMILESCc1c(-n2c(C)csc2=O)cc(-n2c(C)csc2=S)c(C)c1C
InChIInChI=1S/C17H18N2OS3/c1-9-7-22-16(20)18(9)14-6-15(13(5)11(3)12(14)4)19-10(2)8-23-17(19)21/h6-8H,1-5H3
InChIKeyRHAQMFOZHULFBR-UHFFFAOYSA-N
XLogP5.02
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one (CID 10498894) is 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one is Cc1c(-n2c(C)csc2=O)cc(-n2c(C)csc2=S)c(C)c1C.
What is the InChIKey of 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one?
The InChIKey is RHAQMFOZHULFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS3/c1-9-7-22-16(20)18(9)14-6-15(13(5)11(3)12(14)4)19-10(2)8-23-17(19)21/h6-8H,1-5H3.
What are the key properties of 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one?
4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one has a molecular weight of 362.55 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2,3,4-trimethyl-5-(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)phenyl]-1,3-thiazol-2-one is sourced from PubChem (CID 10498894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).