(propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

C17H18ClFN4O3S2 — CID 14555718

IUPAC(propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
SMILESCC(C)=NOC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H18ClFN4O3S2/c1-10(2)21-26-15(24)9-27-14-8-13(12(19)7-11(14)18)20-16-22-5-3-4-6-23(22)17(25)28-16/h7-8H,3-6,9H2,1-2H3/b20-16-
InChIKeyQPDHNHIPVJZNGQ-SILNSSARSA-N
MW444.94 g/mol
LogP3.56
Rot. Bonds5

About (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

(propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate (PubChem CID 14555718) has the molecular formula C17H18ClFN4O3S2 and a molecular weight of 444.94 g/mol. Its IUPAC name is (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
PubChem CID14555718
Molecular FormulaC17H18ClFN4O3S2
Molecular Weight444.94 g/mol
Exact Mass444.05
IUPAC Name(propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
SMILESCC(C)=NOC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H18ClFN4O3S2/c1-10(2)21-26-15(24)9-27-14-8-13(12(19)7-11(14)18)20-16-22-5-3-4-6-23(22)17(25)28-16/h7-8H,3-6,9H2,1-2H3/b20-16-
InChIKeyQPDHNHIPVJZNGQ-SILNSSARSA-N
XLogP3.56
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate?
The IUPAC name of (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate (CID 14555718) is (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate.
What is the SMILES notation for (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate?
The canonical SMILES for (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate is CC(C)=NOC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl.
What is the InChIKey of (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate?
The InChIKey is QPDHNHIPVJZNGQ-SILNSSARSA-N. The full InChI is InChI=1S/C17H18ClFN4O3S2/c1-10(2)21-26-15(24)9-27-14-8-13(12(19)7-11(14)18)20-16-22-5-3-4-6-23(22)17(25)28-16/h7-8H,3-6,9H2,1-2H3/b20-16-.
What are the key properties of (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate?
(propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate has a molecular weight of 444.94 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate is sourced from PubChem (CID 14555718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).