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

C18H15N5O4S2 — CID 170916103

IUPAC(Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCOc1cccc(-n2cccc2/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c1
InChIInChI=1S/C18H15N5O4S2/c1-27-15-7-3-5-14(10-15)23-8-4-6-13(23)9-12(11-19)16(24)20-17-21-18(22-28-17)29(2,25)26/h3-10H,1-2H3,(H,20,21,22,24)/b12-9-
InChIKeySNYXHXCIQKUTLH-XFXZXTDPSA-N
MW429.48 g/mol
LogP2.29
Rot. Bonds6

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

(Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170916103) has the molecular formula C18H15N5O4S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170916103
Molecular FormulaC18H15N5O4S2
Molecular Weight429.48 g/mol
Exact Mass429.06
IUPAC Name(Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCOc1cccc(-n2cccc2/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c1
InChIInChI=1S/C18H15N5O4S2/c1-27-15-7-3-5-14(10-15)23-8-4-6-13(23)9-12(11-19)16(24)20-17-21-18(22-28-17)29(2,25)26/h3-10H,1-2H3,(H,20,21,22,24)/b12-9-
InChIKeySNYXHXCIQKUTLH-XFXZXTDPSA-N
XLogP2.29
TPSA126.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917075
(Z)-2-cyano-3-[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917163
2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332099
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[1-(4-methoxyphenyl)pyrrol-2-yl]prop-2-enamide
CID 170915798
2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332132
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44784713
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331986
2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332138
(Z)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917412
[2-bromo-4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
CID 170918451
[4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170918599

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170916103) is (Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is COc1cccc(-n2cccc2/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c1.
What is the InChIKey of (Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is SNYXHXCIQKUTLH-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H15N5O4S2/c1-27-15-7-3-5-14(10-15)23-8-4-6-13(23)9-12(11-19)16(24)20-17-21-18(22-28-17)29(2,25)26/h3-10H,1-2H3,(H,20,21,22,24)/b12-9-.
What are the key properties of (Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 429.48 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(3-methoxyphenyl)pyrrol-2-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170916103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).