N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

C18H17FN4O3S2 — CID 78846408

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H17FN4O3S2/c1-11-8-16(23(22-11)14-6-7-28(25,26)10-14)21-17(24)15-9-27-18(20-15)12-2-4-13(19)5-3-12/h2-5,8-9,14H,6-7,10H2,1H3,(H,21,24)
InChIKeyCDLGGQAXFSECTN-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.07
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 78846408) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID78846408
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H17FN4O3S2/c1-11-8-16(23(22-11)14-6-7-28(25,26)10-14)21-17(24)15-9-27-18(20-15)12-2-4-13(19)5-3-12/h2-5,8-9,14H,6-7,10H2,1H3,(H,21,24)
InChIKeyCDLGGQAXFSECTN-UHFFFAOYSA-N
XLogP3.07
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 78846408) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is Cc1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CDLGGQAXFSECTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-11-8-16(23(22-11)14-6-7-28(25,26)10-14)21-17(24)15-9-27-18(20-15)12-2-4-13(19)5-3-12/h2-5,8-9,14H,6-7,10H2,1H3,(H,21,24).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78846408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).