N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide

C18H17ClN4OS2 — CID 11958618

IUPACN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C18H17ClN4OS2/c1-3-4-5-15(24)23-18-20-11(2)16(26-18)14-10-25-17(22-14)21-13-8-6-12(19)7-9-13/h3,6-10H,1,4-5H2,2H3,(H,21,22)(H,20,23,24)
InChIKeyFFYNZXGFBYJWEA-UHFFFAOYSA-N
MW404.95 g/mol
LogP5.88
Rot. Bonds7

About N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide

N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide (PubChem CID 11958618) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
PubChem CID11958618
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C18H17ClN4OS2/c1-3-4-5-15(24)23-18-20-11(2)16(26-18)14-10-25-17(22-14)21-13-8-6-12(19)7-9-13/h3,6-10H,1,4-5H2,2H3,(H,21,22)(H,20,23,24)
InChIKeyFFYNZXGFBYJWEA-UHFFFAOYSA-N
XLogP5.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.95
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
The IUPAC name of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide (CID 11958618) is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide.
What is the SMILES notation for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
The canonical SMILES for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide is C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1.
What is the InChIKey of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
The InChIKey is FFYNZXGFBYJWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-3-4-5-15(24)23-18-20-11(2)16(26-18)14-10-25-17(22-14)21-13-8-6-12(19)7-9-13/h3,6-10H,1,4-5H2,2H3,(H,21,22)(H,20,23,24).
What are the key properties of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide?
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide has a molecular weight of 404.95 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide is sourced from PubChem (CID 11958618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).