3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate

C15H18N3O2S- — CID 51645903

IUPAC3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate
SMILESC=CCNc1nc(-c2cc(C)n(CCC(=O)[O-])c2C)cs1
InChIInChI=1S/C15H19N3O2S/c1-4-6-16-15-17-13(9-21-15)12-8-10(2)18(11(12)3)7-5-14(19)20/h4,8-9H,1,5-7H2,2-3H3,(H,16,17)(H,19,20)/p-1
InChIKeyFCQLPCFKHJQFSV-UHFFFAOYSA-M
MW304.40 g/mol
LogP1.97
Rot. Bonds7

About 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate

3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate (PubChem CID 51645903) has the molecular formula C15H18N3O2S- and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate
PubChem CID51645903
Molecular FormulaC15H18N3O2S-
Molecular Weight304.40 g/mol
Exact Mass304.11
IUPAC Name3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate
SMILESC=CCNc1nc(-c2cc(C)n(CCC(=O)[O-])c2C)cs1
InChIInChI=1S/C15H19N3O2S/c1-4-6-16-15-17-13(9-21-15)12-8-10(2)18(11(12)3)7-5-14(19)20/h4,8-9H,1,5-7H2,2-3H3,(H,16,17)(H,19,20)/p-1
InChIKeyFCQLPCFKHJQFSV-UHFFFAOYSA-M
XLogP1.97
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
CID 8961761
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878336
methyl 3-[3-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8962536
4-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 8961977
4-(2,4-dimethylphenyl)-N-prop-2-enyl-1,3-thiazol-2-amine
CID 2059129
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 17455131
4-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-1,3-thiazol-2-amine
CID 8962711
methyl 3-[3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8962499
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 24595488
4-acetamido-N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2457145
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 17444447
N-[3-fluoro-4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356323

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate?
The IUPAC name of 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate (CID 51645903) is 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate.
What is the SMILES notation for 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate?
The canonical SMILES for 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate is C=CCNc1nc(-c2cc(C)n(CCC(=O)[O-])c2C)cs1.
What is the InChIKey of 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate?
The InChIKey is FCQLPCFKHJQFSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N3O2S/c1-4-6-16-15-17-13(9-21-15)12-8-10(2)18(11(12)3)7-5-14(19)20/h4,8-9H,1,5-7H2,2-3H3,(H,16,17)(H,19,20)/p-1.
What are the key properties of 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate?
3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate has a molecular weight of 304.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate is sourced from PubChem (CID 51645903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).