2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C17H16ClFN4O3S2 — CID 135316331

IUPAC2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESC#CCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O
InChIInChI=1S/C17H16ClFN4O3S2/c1-2-3-7-23-15(16(24)21-11-4-5-13(19)12(18)9-11)10-14(22-28(23,25)26)17-20-6-8-27-17/h1,4-6,8-9,14-15,22H,3,7,10H2,(H,21,24)
InChIKeyWHMIQIPPGYPFHB-UHFFFAOYSA-N
MW442.93 g/mol
LogP2.55
Rot. Bonds5

About 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316331) has the molecular formula C17H16ClFN4O3S2 and a molecular weight of 442.93 g/mol. Its IUPAC name is 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135316331
Molecular FormulaC17H16ClFN4O3S2
Molecular Weight442.93 g/mol
Exact Mass442.03
IUPAC Name2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESC#CCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O
InChIInChI=1S/C17H16ClFN4O3S2/c1-2-3-7-23-15(16(24)21-11-4-5-13(19)12(18)9-11)10-14(22-28(23,25)26)17-20-6-8-27-17/h1,4-6,8-9,14-15,22H,3,7,10H2,(H,21,24)
InChIKeyWHMIQIPPGYPFHB-UHFFFAOYSA-N
XLogP2.55
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 135316331) is 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is C#CCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O.
What is the InChIKey of 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is WHMIQIPPGYPFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O3S2/c1-2-3-7-23-15(16(24)21-11-4-5-13(19)12(18)9-11)10-14(22-28(23,25)26)17-20-6-8-27-17/h1,4-6,8-9,14-15,22H,3,7,10H2,(H,21,24).
What are the key properties of 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 442.93 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).