N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide

C27H21FN6O2S2 — CID 155816162

IUPACN-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)c1ccc2ccccc2c1
InChIInChI=1S/C27H21FN6O2S2/c28-21-8-5-19(6-9-21)24-25(34-15-16-37-27(34)33-24)23-11-12-29-26(32-23)30-13-14-31-38(35,36)22-10-7-18-3-1-2-4-20(18)17-22/h1-12,15-17,31H,13-14H2,(H,29,30,32)
InChIKeyBZFNZDLNZZMLDQ-UHFFFAOYSA-N
MW544.64 g/mol
LogP5.20
Rot. Bonds8

About N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide

N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide (PubChem CID 155816162) has the molecular formula C27H21FN6O2S2 and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
PubChem CID155816162
Molecular FormulaC27H21FN6O2S2
Molecular Weight544.64 g/mol
Exact Mass544.12
IUPAC NameN-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)c1ccc2ccccc2c1
InChIInChI=1S/C27H21FN6O2S2/c28-21-8-5-19(6-9-21)24-25(34-15-16-37-27(34)33-24)23-11-12-29-26(32-23)30-13-14-31-38(35,36)22-10-7-18-3-1-2-4-20(18)17-22/h1-12,15-17,31H,13-14H2,(H,29,30,32)
InChIKeyBZFNZDLNZZMLDQ-UHFFFAOYSA-N
XLogP5.20
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide (CID 155816162) is N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide is O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3sccn23)n1)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide?
The InChIKey is BZFNZDLNZZMLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2S2/c28-21-8-5-19(6-9-21)24-25(34-15-16-37-27(34)33-24)23-11-12-29-26(32-23)30-13-14-31-38(35,36)22-10-7-18-3-1-2-4-20(18)17-22/h1-12,15-17,31H,13-14H2,(H,29,30,32).
What are the key properties of N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide?
N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide has a molecular weight of 544.64 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 155816162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).