(4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C15H17N3O2S2 — CID 177433519

IUPAC(4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(/C=C/C=C/c2ncc(N3CCCC3)s2)=N1
InChIInChI=1S/C15H17N3O2S2/c19-15(20)11-10-21-13(17-11)6-2-1-5-12-16-9-14(22-12)18-7-3-4-8-18/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,19,20)/b5-1+,6-2+/t11-/m1/s1
InChIKeyYOIPOGQZZPHOAN-IUJJAZLQSA-N
MW335.45 g/mol
LogP2.91
Rot. Bonds5

About (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 177433519) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID177433519
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name(4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(/C=C/C=C/c2ncc(N3CCCC3)s2)=N1
InChIInChI=1S/C15H17N3O2S2/c19-15(20)11-10-21-13(17-11)6-2-1-5-12-16-9-14(22-12)18-7-3-4-8-18/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,19,20)/b5-1+,6-2+/t11-/m1/s1
InChIKeyYOIPOGQZZPHOAN-IUJJAZLQSA-N
XLogP2.91
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

5-piperidin-1-yl-1,3-thiazole-2-carbaldehyde
CID 130026564
ethane;2-methyl-5-piperidin-1-yl-1,3-thiazole
CID 163230037
2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 16526
2-(2-piperidin-1-ylpyrimidin-5-yl)propanoic acid
CID 83896634
(4R)-2-ethoxy-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 89396678
1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethanone
CID 62756912
(4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 6946915
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 79155683
2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 53270135
cyclopropyl-[4-(5-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165434688
(4R)-2-(4-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25257916
2-(2,5-difluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374367

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 177433519) is (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)[C@H]1CSC(/C=C/C=C/c2ncc(N3CCCC3)s2)=N1.
What is the InChIKey of (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is YOIPOGQZZPHOAN-IUJJAZLQSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c19-15(20)11-10-21-13(17-11)6-2-1-5-12-16-9-14(22-12)18-7-3-4-8-18/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,19,20)/b5-1+,6-2+/t11-/m1/s1.
What are the key properties of (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(1E,3E)-4-(5-pyrrolidin-1-yl-1,3-thiazol-2-yl)buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 177433519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).