N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine

C22H18F2N4O2S — CID 135759349

IUPACN-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2N=Cc2ccc[nH]2)c1
InChIInChI=1S/C22H18F2N4O2S/c1-29-16-6-8-21(30-2)17(11-16)20-13-31-22(27-19-7-5-14(23)10-18(19)24)28(20)26-12-15-4-3-9-25-15/h3-13,25H,1-2H3/b26-12?,27-22-
InChIKeyDWWOTLUHJXTQHU-ZAVVKNGVSA-N
MW440.48 g/mol
LogP4.95
Rot. Bonds6

About N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine

N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 135759349) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID135759349
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC NameN-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2N=Cc2ccc[nH]2)c1
InChIInChI=1S/C22H18F2N4O2S/c1-29-16-6-8-21(30-2)17(11-16)20-13-31-22(27-19-7-5-14(23)10-18(19)24)28(20)26-12-15-4-3-9-25-15/h3-13,25H,1-2H3/b26-12?,27-22-
InChIKeyDWWOTLUHJXTQHU-ZAVVKNGVSA-N
XLogP4.95
TPSA63.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine (CID 135759349) is N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3F)n2N=Cc2ccc[nH]2)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is DWWOTLUHJXTQHU-ZAVVKNGVSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-29-16-6-8-21(30-2)17(11-16)20-13-31-22(27-19-7-5-14(23)10-18(19)24)28(20)26-12-15-4-3-9-25-15/h3-13,25H,1-2H3/b26-12?,27-22-.
What are the key properties of N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine?
N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 440.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 135759349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).