7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C15H17N3O4S — CID 43025489

IUPAC7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C15H17N3O4S/c1-9-3-4-10(18(21)22)7-11(9)16-14(20)12-8-23-15(2)6-5-13(19)17(12)15/h3-4,7,12H,5-6,8H2,1-2H3,(H,16,20)
InChIKeyHDMSARMMGRGJEO-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.30
Rot. Bonds3

About 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 43025489) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID43025489
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C15H17N3O4S/c1-9-3-4-10(18(21)22)7-11(9)16-14(20)12-8-23-15(2)6-5-13(19)17(12)15/h3-4,7,12H,5-6,8H2,1-2H3,(H,16,20)
InChIKeyHDMSARMMGRGJEO-UHFFFAOYSA-N
XLogP2.30
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 43025489) is 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is HDMSARMMGRGJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-9-3-4-10(18(21)22)7-11(9)16-14(20)12-8-23-15(2)6-5-13(19)17(12)15/h3-4,7,12H,5-6,8H2,1-2H3,(H,16,20).
What are the key properties of 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 335.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-N-(2-methyl-5-nitrophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 43025489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).