N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide

C18H22ClFN2OS — CID 25174034

IUPACN-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C18H22ClFN2OS/c1-5-6-7-12-11-22(18(2,3)4)24-17(12)21-16(23)14-10-13(19)8-9-15(14)20/h8-11H,5-7H2,1-4H3/b21-17+
InChIKeyPBHFJWFFBBYYAJ-HEHNFIMWSA-N
MW368.91 g/mol
LogP5.18
Rot. Bonds4

About N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide

N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide (PubChem CID 25174034) has the molecular formula C18H22ClFN2OS and a molecular weight of 368.91 g/mol. Its IUPAC name is N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide
PubChem CID25174034
Molecular FormulaC18H22ClFN2OS
Molecular Weight368.91 g/mol
Exact Mass368.11
IUPAC NameN-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide
SMILESCCCCc1cn(C(C)(C)C)s/c1=N/C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C18H22ClFN2OS/c1-5-6-7-12-11-22(18(2,3)4)24-17(12)21-16(23)14-10-13(19)8-9-15(14)20/h8-11H,5-7H2,1-4H3/b21-17+
InChIKeyPBHFJWFFBBYYAJ-HEHNFIMWSA-N
XLogP5.18
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide?
The IUPAC name of N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide (CID 25174034) is N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide.
What is the SMILES notation for N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide?
The canonical SMILES for N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide is CCCCc1cn(C(C)(C)C)s/c1=N/C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide?
The InChIKey is PBHFJWFFBBYYAJ-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H22ClFN2OS/c1-5-6-7-12-11-22(18(2,3)4)24-17(12)21-16(23)14-10-13(19)8-9-15(14)20/h8-11H,5-7H2,1-4H3/b21-17+.
What are the key properties of N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide?
N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide has a molecular weight of 368.91 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-2-tert-butyl-1,2-thiazol-5-ylidene)-5-chloro-2-fluorobenzamide is sourced from PubChem (CID 25174034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).