N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide

C11H13N3O3S2 — CID 64905803

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESNCC#Cc1cnc(NC(=O)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H13N3O3S2/c12-4-1-2-9-6-13-11(18-9)14-10(15)8-3-5-19(16,17)7-8/h6,8H,3-5,7,12H2,(H,13,14,15)
InChIKeyVZPABALLTQPZHD-UHFFFAOYSA-N
MW299.38 g/mol
LogP-0.17
Rot. Bonds2

About N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 64905803) has the molecular formula C11H13N3O3S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
PubChem CID64905803
Molecular FormulaC11H13N3O3S2
Molecular Weight299.38 g/mol
Exact Mass299.04
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
SMILESNCC#Cc1cnc(NC(=O)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H13N3O3S2/c12-4-1-2-9-6-13-11(18-9)14-10(15)8-3-5-19(16,17)7-8/h6,8H,3-5,7,12H2,(H,13,14,15)
InChIKeyVZPABALLTQPZHD-UHFFFAOYSA-N
XLogP-0.17
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide (CID 64905803) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide is NCC#Cc1cnc(NC(=O)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is VZPABALLTQPZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S2/c12-4-1-2-9-6-13-11(18-9)14-10(15)8-3-5-19(16,17)7-8/h6,8H,3-5,7,12H2,(H,13,14,15).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 299.38 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64905803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).