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

C20H21N3O2S2 — CID 24687207

IUPAC7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC=CCN(C(=O)C1CSC2(C)CCC(=O)N12)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H21N3O2S2/c1-3-11-22(19-21-15(12-26-19)14-7-5-4-6-8-14)18(25)16-13-27-20(2)10-9-17(24)23(16)20/h3-8,12,16H,1,9-11,13H2,2H3
InChIKeyYTGUYMGAEFUTFD-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.78
Rot. Bonds5

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

7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24687207) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24687207
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC=CCN(C(=O)C1CSC2(C)CCC(=O)N12)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H21N3O2S2/c1-3-11-22(19-21-15(12-26-19)14-7-5-4-6-8-14)18(25)16-13-27-20(2)10-9-17(24)23(16)20/h3-8,12,16H,1,9-11,13H2,2H3
InChIKeyYTGUYMGAEFUTFD-UHFFFAOYSA-N
XLogP3.78
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 4826410
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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24687207) is 7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C=CCN(C(=O)C1CSC2(C)CCC(=O)N12)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is YTGUYMGAEFUTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-3-11-22(19-21-15(12-26-19)14-7-5-4-6-8-14)18(25)16-13-27-20(2)10-9-17(24)23(16)20/h3-8,12,16H,1,9-11,13H2,2H3.
What are the key properties of 7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24687207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).