1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea

C16H9Cl2F3N4O3S2 — CID 54172672

IUPAC1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea
SMILESO=C(Nc1nc(-c2cc(Cl)nc(Cl)c2)cs1)NS(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C16H9Cl2F3N4O3S2/c17-12-5-8(6-13(18)23-12)10-7-29-15(22-10)24-14(26)25-30(27)28-11-4-2-1-3-9(11)16(19,20)21/h1-7H,(H2,22,24,25,26)
InChIKeyUYGSSYGVYFZDOV-UHFFFAOYSA-N
MW497.31 g/mol
LogP5.31
Rot. Bonds5

About 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea

1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea (PubChem CID 54172672) has the molecular formula C16H9Cl2F3N4O3S2 and a molecular weight of 497.31 g/mol. Its IUPAC name is 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea.

Molecular Properties

Compound Name1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea
PubChem CID54172672
Molecular FormulaC16H9Cl2F3N4O3S2
Molecular Weight497.31 g/mol
Exact Mass495.94
IUPAC Name1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea
SMILESO=C(Nc1nc(-c2cc(Cl)nc(Cl)c2)cs1)NS(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C16H9Cl2F3N4O3S2/c17-12-5-8(6-13(18)23-12)10-7-29-15(22-10)24-14(26)25-30(27)28-11-4-2-1-3-9(11)16(19,20)21/h1-7H,(H2,22,24,25,26)
InChIKeyUYGSSYGVYFZDOV-UHFFFAOYSA-N
XLogP5.31
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea with MolForge

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Related Compounds

1-propan-2-yl-3-[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazol-2-yl]urea
CID 11316139
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 118630380
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 26249519
2-(2-tert-butylphenoxy)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19196694
1-(3,4-dichlorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 978585
1-(5-chloro-2-methoxyphenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 20896160
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 2557251
2,2,2-trifluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19226274
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1240848
1-(2-chloro-4-pyridinyl)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
CID 152663942
2,6-dichloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 78868970

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea?
The IUPAC name of 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea (CID 54172672) is 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea.
What is the SMILES notation for 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea?
The canonical SMILES for 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea is O=C(Nc1nc(-c2cc(Cl)nc(Cl)c2)cs1)NS(=O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea?
The InChIKey is UYGSSYGVYFZDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N4O3S2/c17-12-5-8(6-13(18)23-12)10-7-29-15(22-10)24-14(26)25-30(27)28-11-4-2-1-3-9(11)16(19,20)21/h1-7H,(H2,22,24,25,26).
What are the key properties of 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea?
1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea has a molecular weight of 497.31 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dichloro-4-pyridinyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]sulfinylurea is sourced from PubChem (CID 54172672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).