(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C17H8ClF3N6O3S — CID 170915452

IUPAC(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1cccn1-c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C17H8ClF3N6O3S/c18-12-4-3-11(27(29)30)7-13(12)26-5-1-2-10(26)6-9(8-22)14(28)23-16-25-24-15(31-16)17(19,20)21/h1-7H,(H,23,25,28)/b9-6-
InChIKeyJBDMFQBKVSKCAD-TWGQIWQCSA-N
MW468.80 g/mol
LogP4.45
Rot. Bonds5

About (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170915452) has the molecular formula C17H8ClF3N6O3S and a molecular weight of 468.80 g/mol. Its IUPAC name is (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID170915452
Molecular FormulaC17H8ClF3N6O3S
Molecular Weight468.80 g/mol
Exact Mass468.00
IUPAC Name(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1cccn1-c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C17H8ClF3N6O3S/c18-12-4-3-11(27(29)30)7-13(12)26-5-1-2-10(26)6-9(8-22)14(28)23-16-25-24-15(31-16)17(19,20)21/h1-7H,(H,23,25,28)/b9-6-
InChIKeyJBDMFQBKVSKCAD-TWGQIWQCSA-N
XLogP4.45
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333197
(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915865
(Z)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915677
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333095
(Z)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrol-2-yl]-2-cyano-N-[5-(thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915086
(Z)-3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915500
2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333189
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333178
(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 170915681
2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333112
3-[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333141
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 3548751

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170915452) is (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is N#C/C(=C/c1cccn1-c1cc([N+](=O)[O-])ccc1Cl)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is JBDMFQBKVSKCAD-TWGQIWQCSA-N. The full InChI is InChI=1S/C17H8ClF3N6O3S/c18-12-4-3-11(27(29)30)7-13(12)26-5-1-2-10(26)6-9(8-22)14(28)23-16-25-24-15(31-16)17(19,20)21/h1-7H,(H,23,25,28)/b9-6-.
What are the key properties of (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 468.80 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170915452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).