2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide

C15H11Cl2FN4O3S2 — CID 71095472

IUPAC2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)Nc2nnc(C3=CCC(F)C=C3)s2)c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2FN4O3S2/c16-10-6-11(17)12(27(19,24)25)5-9(10)13(23)20-15-22-21-14(26-15)7-1-3-8(18)4-2-7/h1-3,5-6,8H,4H2,(H2,19,24,25)(H,20,22,23)
InChIKeyPCJZODFEOONFKV-UHFFFAOYSA-N
MW449.32 g/mol
LogP3.43
Rot. Bonds4

About 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide

2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide (PubChem CID 71095472) has the molecular formula C15H11Cl2FN4O3S2 and a molecular weight of 449.32 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide
PubChem CID71095472
Molecular FormulaC15H11Cl2FN4O3S2
Molecular Weight449.32 g/mol
Exact Mass447.96
IUPAC Name2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)Nc2nnc(C3=CCC(F)C=C3)s2)c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2FN4O3S2/c16-10-6-11(17)12(27(19,24)25)5-9(10)13(23)20-15-22-21-14(26-15)7-1-3-8(18)4-2-7/h1-3,5-6,8H,4H2,(H2,19,24,25)(H,20,22,23)
InChIKeyPCJZODFEOONFKV-UHFFFAOYSA-N
XLogP3.43
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide?
The IUPAC name of 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide (CID 71095472) is 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)Nc2nnc(C3=CCC(F)C=C3)s2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide?
The InChIKey is PCJZODFEOONFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN4O3S2/c16-10-6-11(17)12(27(19,24)25)5-9(10)13(23)20-15-22-21-14(26-15)7-1-3-8(18)4-2-7/h1-3,5-6,8H,4H2,(H2,19,24,25)(H,20,22,23).
What are the key properties of 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide?
2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide has a molecular weight of 449.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazol-2-yl]-5-sulfamoylbenzamide is sourced from PubChem (CID 71095472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).