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

C19H17N5O2S2 — CID 170915798

IUPAC(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide
SMILESCCSc1nsc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(OC)cc2)n1
InChIInChI=1S/C19H17N5O2S2/c1-3-27-19-22-18(28-23-19)21-17(25)13(12-20)11-15-5-4-10-24(15)14-6-8-16(26-2)9-7-14/h4-11H,3H2,1-2H3,(H,21,22,23,25)/b13-11-
InChIKeyPVBFOXBKFHOASZ-QBFSEMIESA-N
MW411.51 g/mol
LogP4.00
Rot. Bonds7

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

(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide (PubChem CID 170915798) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide
PubChem CID170915798
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide
SMILESCCSc1nsc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(OC)cc2)n1
InChIInChI=1S/C19H17N5O2S2/c1-3-27-19-22-18(28-23-19)21-17(25)13(12-20)11-15-5-4-10-24(15)14-6-8-16(26-2)9-7-14/h4-11H,3H2,1-2H3,(H,21,22,23,25)/b13-11-
InChIKeyPVBFOXBKFHOASZ-QBFSEMIESA-N
XLogP4.00
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.00
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'}

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Related Compounds

(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 170916221
(Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916103
(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide
CID 170916977
3-[1-(3-chloro-4-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171333217
(Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916567
(Z)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916902
(Z)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-cyano-3-[1-[3-(3-methylphenoxy)propyl]pyrrol-2-yl]prop-2-enamide
CID 170913358
2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 171333062
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44784713
3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333069
[2-chloro-4-[2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 171331844
[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170915918

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide (CID 170915798) is (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide is CCSc1nsc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(OC)cc2)n1.
What is the InChIKey of (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide?
The InChIKey is PVBFOXBKFHOASZ-QBFSEMIESA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-3-27-19-22-18(28-23-19)21-17(25)13(12-20)11-15-5-4-10-24(15)14-6-8-16(26-2)9-7-14/h4-11H,3H2,1-2H3,(H,21,22,23,25)/b13-11-.
What are the key properties of (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide?
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide has a molecular weight of 411.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 170915798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).