N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide

C20H17ClN6O3S — CID 171333095

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
SMILESCCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C20H17ClN6O3S/c1-2-3-6-18-24-25-20(31-18)23-19(28)13(12-22)10-14-5-4-9-26(14)17-8-7-15(27(29)30)11-16(17)21/h4-5,7-11H,2-3,6H2,1H3,(H,23,25,28)
InChIKeyOMGXKWIUBNIOBW-UHFFFAOYSA-N
MW456.92 g/mol
LogP4.78
Rot. Bonds8

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide (PubChem CID 171333095) has the molecular formula C20H17ClN6O3S and a molecular weight of 456.92 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
PubChem CID171333095
Molecular FormulaC20H17ClN6O3S
Molecular Weight456.92 g/mol
Exact Mass456.08
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
SMILESCCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C20H17ClN6O3S/c1-2-3-6-18-24-25-20(31-18)23-19(28)13(12-22)10-14-5-4-9-26(14)17-8-7-15(27(29)30)11-16(17)21/h4-5,7-11H,2-3,6H2,1H3,(H,23,25,28)
InChIKeyOMGXKWIUBNIOBW-UHFFFAOYSA-N
XLogP4.78
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.78
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

(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
2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333112
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 170915003
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(5-chloro-2,4-dimethoxyphenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333094
3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333069
(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
(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
2-cyano-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333067
(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170914833
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
(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-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333197

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide (CID 171333095) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide is CCCCc1nnc(NC(=O)C(C#N)=Cc2cccn2-c2ccc([N+](=O)[O-])cc2Cl)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is OMGXKWIUBNIOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3S/c1-2-3-6-18-24-25-20(31-18)23-19(28)13(12-22)10-14-5-4-9-26(14)17-8-7-15(27(29)30)11-16(17)21/h4-5,7-11H,2-3,6H2,1H3,(H,23,25,28).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 456.92 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 171333095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).