1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea

C25H22ClFN4O2S — CID 88948700

IUPAC1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea
SMILESCC(C)(C)c1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3F)c2)s1
InChIInChI=1S/C25H22ClFN4O2S/c1-25(2,3)23-30-21(15-9-11-28-12-10-15)22(34-23)16-5-4-6-18(13-16)31(33)24(32)29-20-8-7-17(26)14-19(20)27/h4-14,33H,1-3H3,(H,29,32)
InChIKeyWSCQHOGFHOVYQH-UHFFFAOYSA-N
MW497.00 g/mol
LogP7.39
Rot. Bonds4

About 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea

1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea (PubChem CID 88948700) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea.

Molecular Properties

Compound Name1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea
PubChem CID88948700
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC Name1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea
SMILESCC(C)(C)c1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3F)c2)s1
InChIInChI=1S/C25H22ClFN4O2S/c1-25(2,3)23-30-21(15-9-11-28-12-10-15)22(34-23)16-5-4-6-18(13-16)31(33)24(32)29-20-8-7-17(26)14-19(20)27/h4-14,33H,1-3H3,(H,29,32)
InChIKeyWSCQHOGFHOVYQH-UHFFFAOYSA-N
XLogP7.39
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea?
The IUPAC name of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea (CID 88948700) is 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea.
What is the SMILES notation for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea?
The canonical SMILES for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea is CC(C)(C)c1nc(-c2ccncc2)c(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3F)c2)s1.
What is the InChIKey of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea?
The InChIKey is WSCQHOGFHOVYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-25(2,3)23-30-21(15-9-11-28-12-10-15)22(34-23)16-5-4-6-18(13-16)31(33)24(32)29-20-8-7-17(26)14-19(20)27/h4-14,33H,1-3H3,(H,29,32).
What are the key properties of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea?
1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea has a molecular weight of 497.00 g/mol, XLogP of 7.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea is sourced from PubChem (CID 88948700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).