N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide

C24H17FN6O2S2 — CID 10300842

IUPACN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide
SMILESNc1nc(-c2ccc(NC(=O)CN(C(=O)c3ccc(F)cc3)c3ccc4snnc4c3)cc2)cs1
InChIInChI=1S/C24H17FN6O2S2/c25-16-5-1-15(2-6-16)23(33)31(18-9-10-21-19(11-18)29-30-35-21)12-22(32)27-17-7-3-14(4-8-17)20-13-34-24(26)28-20/h1-11,13H,12H2,(H2,26,28)(H,27,32)
InChIKeyGXUFPCKANVPKGW-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.82
Rot. Bonds6

About N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide (PubChem CID 10300842) has the molecular formula C24H17FN6O2S2 and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide
PubChem CID10300842
Molecular FormulaC24H17FN6O2S2
Molecular Weight504.57 g/mol
Exact Mass504.08
IUPAC NameN-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide
SMILESNc1nc(-c2ccc(NC(=O)CN(C(=O)c3ccc(F)cc3)c3ccc4snnc4c3)cc2)cs1
InChIInChI=1S/C24H17FN6O2S2/c25-16-5-1-15(2-6-16)23(33)31(18-9-10-21-19(11-18)29-30-35-21)12-22(32)27-17-7-3-14(4-8-17)20-13-34-24(26)28-20/h1-11,13H,12H2,(H2,26,28)(H,27,32)
InChIKeyGXUFPCKANVPKGW-UHFFFAOYSA-N
XLogP4.82
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide?
The IUPAC name of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide (CID 10300842) is N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide is Nc1nc(-c2ccc(NC(=O)CN(C(=O)c3ccc(F)cc3)c3ccc4snnc4c3)cc2)cs1.
What is the InChIKey of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide?
The InChIKey is GXUFPCKANVPKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O2S2/c25-16-5-1-15(2-6-16)23(33)31(18-9-10-21-19(11-18)29-30-35-21)12-22(32)27-17-7-3-14(4-8-17)20-13-34-24(26)28-20/h1-11,13H,12H2,(H2,26,28)(H,27,32).
What are the key properties of N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide?
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide has a molecular weight of 504.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,2,3-benzothiadiazol-5-yl)-4-fluorobenzamide is sourced from PubChem (CID 10300842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).