(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

C19H15ClN6O3S — CID 170915500

IUPAC(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
SMILESCC(C)c1nnc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C19H15ClN6O3S/c1-11(2)18-23-24-19(30-18)22-17(27)12(10-21)8-13-4-3-7-25(13)14-5-6-15(20)16(9-14)26(28)29/h3-9,11H,1-2H3,(H,22,24,27)/b12-8-
InChIKeyDZQPEPOXPKVGOX-WQLSENKSSA-N
MW442.89 g/mol
LogP4.56
Rot. Bonds6

About (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

(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 (PubChem CID 170915500) has the molecular formula C19H15ClN6O3S and a molecular weight of 442.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170915500
Molecular FormulaC19H15ClN6O3S
Molecular Weight442.89 g/mol
Exact Mass442.06
IUPAC Name(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
SMILESCC(C)c1nnc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C19H15ClN6O3S/c1-11(2)18-23-24-19(30-18)22-17(27)12(10-21)8-13-4-3-7-25(13)14-5-6-15(20)16(9-14)26(28)29/h3-9,11H,1-2H3,(H,22,24,27)/b12-8-
InChIKeyDZQPEPOXPKVGOX-WQLSENKSSA-N
XLogP4.56
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 54.56
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

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-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915677
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)-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
2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333197
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[1-(2-chloro-4-nitrophenyl)pyrrol-2-yl]-2-cyanoprop-2-enamide
CID 171333095
2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 171333062
2-cyano-N-(5-heptyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333112
2-cyano-3-[1-(4-methylphenyl)pyrrol-2-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333163
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)-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)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 170915681

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1nnc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of (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?
The InChIKey is DZQPEPOXPKVGOX-WQLSENKSSA-N. The full InChI is InChI=1S/C19H15ClN6O3S/c1-11(2)18-23-24-19(30-18)22-17(27)12(10-21)8-13-4-3-7-25(13)14-5-6-15(20)16(9-14)26(28)29/h3-9,11H,1-2H3,(H,22,24,27)/b12-8-.
What are the key properties of (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?
(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 has a molecular weight of 442.89 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170915500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).