(NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide

C16H14F2N4O4S — CID 24852300

IUPAC(NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide
SMILESO=C(/N=c1\sc(/C=N\O)cn1-c1ccc2c(c1)OC(F)(F)O2)N1CCCC1
InChIInChI=1S/C16H14F2N4O4S/c17-16(18)25-12-4-3-10(7-13(12)26-16)22-9-11(8-19-24)27-15(22)20-14(23)21-5-1-2-6-21/h3-4,7-9,24H,1-2,5-6H2/b19-8-,20-15-
InChIKeyWQPRJSIHIZBXRL-HXTZQOMGSA-N
MW396.38 g/mol
LogP2.78
Rot. Bonds2

About (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide

(NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide (PubChem CID 24852300) has the molecular formula C16H14F2N4O4S and a molecular weight of 396.38 g/mol. Its IUPAC name is (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide
PubChem CID24852300
Molecular FormulaC16H14F2N4O4S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC Name(NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide
SMILESO=C(/N=c1\sc(/C=N\O)cn1-c1ccc2c(c1)OC(F)(F)O2)N1CCCC1
InChIInChI=1S/C16H14F2N4O4S/c17-16(18)25-12-4-3-10(7-13(12)26-16)22-9-11(8-19-24)27-15(22)20-14(23)21-5-1-2-6-21/h3-4,7-9,24H,1-2,5-6H2/b19-8-,20-15-
InChIKeyWQPRJSIHIZBXRL-HXTZQOMGSA-N
XLogP2.78
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide?
The IUPAC name of (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide (CID 24852300) is (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide.
What is the SMILES notation for (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide?
The canonical SMILES for (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide is O=C(/N=c1\sc(/C=N\O)cn1-c1ccc2c(c1)OC(F)(F)O2)N1CCCC1.
What is the InChIKey of (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide?
The InChIKey is WQPRJSIHIZBXRL-HXTZQOMGSA-N. The full InChI is InChI=1S/C16H14F2N4O4S/c17-16(18)25-12-4-3-10(7-13(12)26-16)22-9-11(8-19-24)27-15(22)20-14(23)21-5-1-2-6-21/h3-4,7-9,24H,1-2,5-6H2/b19-8-,20-15-.
What are the key properties of (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide?
(NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(Z)-hydroxyiminomethyl]-1,3-thiazol-2-ylidene]pyrrolidine-1-carboxamide is sourced from PubChem (CID 24852300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).