5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide

C19H18N4O4S2 — CID 54577613

IUPAC5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide
SMILESCOc1ccc(C2C=C(c3ccccc3)N=C3SC(S(N)(=O)=O)=NN32)cc1OC
InChIInChI=1S/C19H18N4O4S2/c1-26-16-9-8-13(10-17(16)27-2)15-11-14(12-6-4-3-5-7-12)21-18-23(15)22-19(28-18)29(20,24)25/h3-11,15H,1-2H3,(H2,20,24,25)
InChIKeyABNJJOAZSFXCDN-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.76
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide

5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide (PubChem CID 54577613) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide
PubChem CID54577613
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide
SMILESCOc1ccc(C2C=C(c3ccccc3)N=C3SC(S(N)(=O)=O)=NN32)cc1OC
InChIInChI=1S/C19H18N4O4S2/c1-26-16-9-8-13(10-17(16)27-2)15-11-14(12-6-4-3-5-7-12)21-18-23(15)22-19(28-18)29(20,24)25/h3-11,15H,1-2H3,(H2,20,24,25)
InChIKeyABNJJOAZSFXCDN-UHFFFAOYSA-N
XLogP2.76
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide (CID 54577613) is 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide is COc1ccc(C2C=C(c3ccccc3)N=C3SC(S(N)(=O)=O)=NN32)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide?
The InChIKey is ABNJJOAZSFXCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-26-16-9-8-13(10-17(16)27-2)15-11-14(12-6-4-3-5-7-12)21-18-23(15)22-19(28-18)29(20,24)25/h3-11,15H,1-2H3,(H2,20,24,25).
What are the key properties of 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide?
5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide has a molecular weight of 430.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-7-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-2-sulfonamide is sourced from PubChem (CID 54577613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).