(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone

C11H15N3OS2 — CID 866377

IUPAC(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
SMILESC=CCn1c(N)c(C(=O)N2CCCC2)sc1=S
InChIInChI=1S/C11H15N3OS2/c1-2-5-14-9(12)8(17-11(14)16)10(15)13-6-3-4-7-13/h2H,1,3-7,12H2
InChIKeyTWCQFEMOJYOBPN-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.28
Rot. Bonds3

About (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone

(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone (PubChem CID 866377) has the molecular formula C11H15N3OS2 and a molecular weight of 269.39 g/mol. Its IUPAC name is (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
PubChem CID866377
Molecular FormulaC11H15N3OS2
Molecular Weight269.39 g/mol
Exact Mass269.07
IUPAC Name(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
SMILESC=CCn1c(N)c(C(=O)N2CCCC2)sc1=S
InChIInChI=1S/C11H15N3OS2/c1-2-5-14-9(12)8(17-11(14)16)10(15)13-6-3-4-7-13/h2H,1,3-7,12H2
InChIKeyTWCQFEMOJYOBPN-UHFFFAOYSA-N
XLogP2.28
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone (CID 866377) is (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone is C=CCn1c(N)c(C(=O)N2CCCC2)sc1=S.
What is the InChIKey of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is TWCQFEMOJYOBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS2/c1-2-5-14-9(12)8(17-11(14)16)10(15)13-6-3-4-7-13/h2H,1,3-7,12H2.
What are the key properties of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone?
(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 269.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 866377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).