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

C21H14ClN5O3S — CID 170915210

IUPAC(Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1-n1cccc1/C=C(/C#N)C(=O)Nc1nnc(-c2ccco2)s1
InChIInChI=1S/C21H14ClN5O3S/c1-29-17-7-6-14(22)11-16(17)27-8-2-4-15(27)10-13(12-23)19(28)24-21-26-25-20(31-21)18-5-3-9-30-18/h2-11H,1H3,(H,24,26,28)/b13-10-
InChIKeyLJTJXVMGZSOKAF-RAXLEYEMSA-N
MW451.90 g/mol
LogP4.80
Rot. Bonds6

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

(Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170915210) has the molecular formula C21H14ClN5O3S and a molecular weight of 451.90 g/mol. Its IUPAC name is (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID170915210
Molecular FormulaC21H14ClN5O3S
Molecular Weight451.90 g/mol
Exact Mass451.05
IUPAC Name(Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1-n1cccc1/C=C(/C#N)C(=O)Nc1nnc(-c2ccco2)s1
InChIInChI=1S/C21H14ClN5O3S/c1-29-17-7-6-14(22)11-16(17)27-8-2-4-15(27)10-13(12-23)19(28)24-21-26-25-20(31-21)18-5-3-9-30-18/h2-11H,1H3,(H,24,26,28)/b13-10-
InChIKeyLJTJXVMGZSOKAF-RAXLEYEMSA-N
XLogP4.80
TPSA105.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.80
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'}

Analyze (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333136
3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333053
(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
2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 171333502
(Z)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915394
(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
3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333239
(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)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 170915504

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170915210) is (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(Cl)cc1-n1cccc1/C=C(/C#N)C(=O)Nc1nnc(-c2ccco2)s1.
What is the InChIKey of (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is LJTJXVMGZSOKAF-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H14ClN5O3S/c1-29-17-7-6-14(22)11-16(17)27-8-2-4-15(27)10-13(12-23)19(28)24-21-26-25-20(31-21)18-5-3-9-30-18/h2-11H,1H3,(H,24,26,28)/b13-10-.
What are the key properties of (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 451.90 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170915210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).