2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one

C25H20N4O3S2 — CID 59199218

IUPAC2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one
SMILESCc1c2c(cc(=O)n1Cc1ccco1)N(Cc1ccccc1)N(c1nc3ccccc3s1)S2=O
InChIInChI=1S/C25H20N4O3S2/c1-17-24-21(14-23(30)27(17)16-19-10-7-13-32-19)28(15-18-8-3-2-4-9-18)29(34(24)31)25-26-20-11-5-6-12-22(20)33-25/h2-14H,15-16H2,1H3
InChIKeyCNXDNFHNJIAFOQ-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.87
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one

2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one (PubChem CID 59199218) has the molecular formula C25H20N4O3S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one
PubChem CID59199218
Molecular FormulaC25H20N4O3S2
Molecular Weight488.59 g/mol
Exact Mass488.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one
SMILESCc1c2c(cc(=O)n1Cc1ccco1)N(Cc1ccccc1)N(c1nc3ccccc3s1)S2=O
InChIInChI=1S/C25H20N4O3S2/c1-17-24-21(14-23(30)27(17)16-19-10-7-13-32-19)28(15-18-8-3-2-4-9-18)29(34(24)31)25-26-20-11-5-6-12-22(20)33-25/h2-14H,15-16H2,1H3
InChIKeyCNXDNFHNJIAFOQ-UHFFFAOYSA-N
XLogP4.87
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one (CID 59199218) is 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one is Cc1c2c(cc(=O)n1Cc1ccco1)N(Cc1ccccc1)N(c1nc3ccccc3s1)S2=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one?
The InChIKey is CNXDNFHNJIAFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S2/c1-17-24-21(14-23(30)27(17)16-19-10-7-13-32-19)28(15-18-8-3-2-4-9-18)29(34(24)31)25-26-20-11-5-6-12-22(20)33-25/h2-14H,15-16H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one?
2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one has a molecular weight of 488.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-benzyl-5-(furan-2-ylmethyl)-4-methyl-3-oxothiadiazolo[5,4-c]pyridin-6-one is sourced from PubChem (CID 59199218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).