N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine

C20H13Cl2N5O2S — CID 135847481

IUPACN-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(Cl)c(Cl)c3)n2N=Cc2ccc[nH]2)cc1
InChIInChI=1S/C20H13Cl2N5O2S/c21-17-8-5-14(10-18(17)22)25-20-26(24-11-15-2-1-9-23-15)19(12-30-20)13-3-6-16(7-4-13)27(28)29/h1-12,23H/b24-11?,25-20-
InChIKeyIBLMFSXAVOJIAK-OGNRGYFLSA-N
MW458.33 g/mol
LogP5.87
Rot. Bonds5

About N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine

N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 135847481) has the molecular formula C20H13Cl2N5O2S and a molecular weight of 458.33 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID135847481
Molecular FormulaC20H13Cl2N5O2S
Molecular Weight458.33 g/mol
Exact Mass457.02
IUPAC NameN-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(Cl)c(Cl)c3)n2N=Cc2ccc[nH]2)cc1
InChIInChI=1S/C20H13Cl2N5O2S/c21-17-8-5-14(10-18(17)22)25-20-26(24-11-15-2-1-9-23-15)19(12-30-20)13-3-6-16(7-4-13)27(28)29/h1-12,23H/b24-11?,25-20-
InChIKeyIBLMFSXAVOJIAK-OGNRGYFLSA-N
XLogP5.87
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23882680
4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23939298
3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23996195
N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23795166
N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135600778
4-(4-fluorophenyl)-N-methyl-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135721992
N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23850330
4-(1-benzofuran-2-yl)-N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23799345
N-ethyl-4-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135610385
3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23799110
4-(4-methoxyphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 2383036
4-(2,4-dichlorophenyl)-N-(2,4-difluorophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135798931

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine (CID 135847481) is N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccc(Cl)c(Cl)c3)n2N=Cc2ccc[nH]2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is IBLMFSXAVOJIAK-OGNRGYFLSA-N. The full InChI is InChI=1S/C20H13Cl2N5O2S/c21-17-8-5-14(10-18(17)22)25-20-26(24-11-15-2-1-9-23-15)19(12-30-20)13-3-6-16(7-4-13)27(28)29/h1-12,23H/b24-11?,25-20-.
What are the key properties of N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine?
N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 458.33 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 135847481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).