2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C19H14F2N2O4S2 — CID 2123394

IUPAC2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1sc(CN2C(=O)c3ccccc3S2(=O)=O)nc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O4S2/c1-11-17(12-6-8-13(9-7-12)27-19(20)21)22-16(28-11)10-23-18(24)14-4-2-3-5-15(14)29(23,25)26/h2-9,19H,10H2,1H3
InChIKeyYPUWSLWHECVYPF-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.06
Rot. Bonds5

About 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2123394) has the molecular formula C19H14F2N2O4S2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2123394
Molecular FormulaC19H14F2N2O4S2
Molecular Weight436.46 g/mol
Exact Mass436.04
IUPAC Name2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1sc(CN2C(=O)c3ccccc3S2(=O)=O)nc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H14F2N2O4S2/c1-11-17(12-6-8-13(9-7-12)27-19(20)21)22-16(28-11)10-23-18(24)14-4-2-3-5-15(14)29(23,25)26/h2-9,19H,10H2,1H3
InChIKeyYPUWSLWHECVYPF-UHFFFAOYSA-N
XLogP4.06
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2123394) is 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1sc(CN2C(=O)c3ccccc3S2(=O)=O)nc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YPUWSLWHECVYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O4S2/c1-11-17(12-6-8-13(9-7-12)27-19(20)21)22-16(28-11)10-23-18(24)14-4-2-3-5-15(14)29(23,25)26/h2-9,19H,10H2,1H3.
What are the key properties of 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 436.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2123394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).