N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine

C13H12ClFN2O2S2 — CID 122151696

IUPACN-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine
SMILESO=S1(=O)CCC(c2csc(Nc3ccc(F)c(Cl)c3)n2)C1
InChIInChI=1S/C13H12ClFN2O2S2/c14-10-5-9(1-2-11(10)15)16-13-17-12(6-20-13)8-3-4-21(18,19)7-8/h1-2,5-6,8H,3-4,7H2,(H,16,17)
InChIKeyZFJHIEMOHGAZSD-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.58
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine

N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine (PubChem CID 122151696) has the molecular formula C13H12ClFN2O2S2 and a molecular weight of 346.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine
PubChem CID122151696
Molecular FormulaC13H12ClFN2O2S2
Molecular Weight346.84 g/mol
Exact Mass346.00
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine
SMILESO=S1(=O)CCC(c2csc(Nc3ccc(F)c(Cl)c3)n2)C1
InChIInChI=1S/C13H12ClFN2O2S2/c14-10-5-9(1-2-11(10)15)16-13-17-12(6-20-13)8-3-4-21(18,19)7-8/h1-2,5-6,8H,3-4,7H2,(H,16,17)
InChIKeyZFJHIEMOHGAZSD-UHFFFAOYSA-N
XLogP3.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine (CID 122151696) is N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine is O=S1(=O)CCC(c2csc(Nc3ccc(F)c(Cl)c3)n2)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine?
The InChIKey is ZFJHIEMOHGAZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S2/c14-10-5-9(1-2-11(10)15)16-13-17-12(6-20-13)8-3-4-21(18,19)7-8/h1-2,5-6,8H,3-4,7H2,(H,16,17).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine?
N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine has a molecular weight of 346.84 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxothiolan-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 122151696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).