N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide

C17H13BrN6O3S2 — CID 46928152

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nnc(-c4ccc(Br)cc4)s3)nsc2n(C)c1=O
InChIInChI=1S/C17H13BrN6O3S2/c1-23-14(26)12-10(22-29-15(12)24(2)17(23)27)7-11(25)19-16-21-20-13(28-16)8-3-5-9(18)6-4-8/h3-6H,7H2,1-2H3,(H,19,21,25)
InChIKeyVTBLEPLWRAMIAO-UHFFFAOYSA-N
MW493.37 g/mol
LogP2.16
Rot. Bonds4

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide (PubChem CID 46928152) has the molecular formula C17H13BrN6O3S2 and a molecular weight of 493.37 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide
PubChem CID46928152
Molecular FormulaC17H13BrN6O3S2
Molecular Weight493.37 g/mol
Exact Mass491.97
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nnc(-c4ccc(Br)cc4)s3)nsc2n(C)c1=O
InChIInChI=1S/C17H13BrN6O3S2/c1-23-14(26)12-10(22-29-15(12)24(2)17(23)27)7-11(25)19-16-21-20-13(28-16)8-3-5-9(18)6-4-8/h3-6H,7H2,1-2H3,(H,19,21,25)
InChIKeyVTBLEPLWRAMIAO-UHFFFAOYSA-N
XLogP2.16
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide (CID 46928152) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide is Cn1c(=O)c2c(CC(=O)Nc3nnc(-c4ccc(Br)cc4)s3)nsc2n(C)c1=O.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide?
The InChIKey is VTBLEPLWRAMIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN6O3S2/c1-23-14(26)12-10(22-29-15(12)24(2)17(23)27)7-11(25)19-16-21-20-13(28-16)8-3-5-9(18)6-4-8/h3-6H,7H2,1-2H3,(H,19,21,25).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide has a molecular weight of 493.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 46928152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).