propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate

C16H17N3O2S — CID 9032932

IUPACpropan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OC(C)C)c(C)n1-c1nccs1
InChIInChI=1S/C16H17N3O2S/c1-10(2)21-15(20)14(9-17)8-13-7-11(3)19(12(13)4)16-18-5-6-22-16/h5-8,10H,1-4H3/b14-8+
InChIKeyYUHDCWDMLRTEQO-RIYZIHGNSA-N
MW315.40 g/mol
LogP3.41
Rot. Bonds4

About propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate

propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 9032932) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
PubChem CID9032932
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Namepropan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OC(C)C)c(C)n1-c1nccs1
InChIInChI=1S/C16H17N3O2S/c1-10(2)21-15(20)14(9-17)8-13-7-11(3)19(12(13)4)16-18-5-6-22-16/h5-8,10H,1-4H3/b14-8+
InChIKeyYUHDCWDMLRTEQO-RIYZIHGNSA-N
XLogP3.41
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 9030970
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide
CID 9030672
propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2439637
propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721913
propan-2-yl 3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721912
propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
CID 727736
1-cyclopropylethyl 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylate
CID 86889931
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205
(4-cyanophenyl)methyl (E)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 46659800
2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217756
[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 4001492

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate (CID 9032932) is propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OC(C)C)c(C)n1-c1nccs1.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is YUHDCWDMLRTEQO-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10(2)21-15(20)14(9-17)8-13-7-11(3)19(12(13)4)16-18-5-6-22-16/h5-8,10H,1-4H3/b14-8+.
What are the key properties of propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate?
propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 315.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 9032932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).