7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C13H16N4O2S3 — CID 24687205

IUPAC7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1
InChIInChI=1S/C13H16N4O2S3/c1-3-6-20-12-16-15-11(22-12)14-10(19)8-7-21-13(2)5-4-9(18)17(8)13/h3,8H,1,4-7H2,2H3,(H,14,15,19)
InChIKeyKWIRWAYVYATHBY-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.21
Rot. Bonds5

About 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24687205) has the molecular formula C13H16N4O2S3 and a molecular weight of 356.50 g/mol. Its IUPAC name is 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24687205
Molecular FormulaC13H16N4O2S3
Molecular Weight356.50 g/mol
Exact Mass356.04
IUPAC Name7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1
InChIInChI=1S/C13H16N4O2S3/c1-3-6-20-12-16-15-11(22-12)14-10(19)8-7-21-13(2)5-4-9(18)17(8)13/h3,8H,1,4-7H2,2H3,(H,14,15,19)
InChIKeyKWIRWAYVYATHBY-UHFFFAOYSA-N
XLogP2.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24687205) is 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C=CCSc1nnc(NC(=O)C2CSC3(C)CCC(=O)N23)s1.
What is the InChIKey of 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is KWIRWAYVYATHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S3/c1-3-6-20-12-16-15-11(22-12)14-10(19)8-7-21-13(2)5-4-9(18)17(8)13/h3,8H,1,4-7H2,2H3,(H,14,15,19).
What are the key properties of 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 356.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-5-oxo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24687205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).