N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide

C17H13ClF3N3O2S2 — CID 24665820

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(-c2ccco2)n1)NCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3N3O2S2/c18-12-6-10(17(19,20)21)8-23-15(12)27-5-3-22-14(25)7-11-9-28-16(24-11)13-2-1-4-26-13/h1-2,4,6,8-9H,3,5,7H2,(H,22,25)
InChIKeySQSWPWPAIWXMDC-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.92
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide (PubChem CID 24665820) has the molecular formula C17H13ClF3N3O2S2 and a molecular weight of 447.89 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
PubChem CID24665820
Molecular FormulaC17H13ClF3N3O2S2
Molecular Weight447.89 g/mol
Exact Mass447.01
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(-c2ccco2)n1)NCCSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3N3O2S2/c18-12-6-10(17(19,20)21)8-23-15(12)27-5-3-22-14(25)7-11-9-28-16(24-11)13-2-1-4-26-13/h1-2,4,6,8-9H,3,5,7H2,(H,22,25)
InChIKeySQSWPWPAIWXMDC-UHFFFAOYSA-N
XLogP4.92
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide (CID 24665820) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(-c2ccco2)n1)NCCSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is SQSWPWPAIWXMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S2/c18-12-6-10(17(19,20)21)8-23-15(12)27-5-3-22-14(25)7-11-9-28-16(24-11)13-2-1-4-26-13/h1-2,4,6,8-9H,3,5,7H2,(H,22,25).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 447.89 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 24665820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).