1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

C36H44N6O3S2Si2 — CID 167671402

IUPAC1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESC[Si]1(C)CCC(N)C1.C[Si]1(C)CCC(NC(=O)c2cc3sc(-c4ccccc4)nc3[nH]2)C1.O=C(O)c1cc2sc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C18H21N3OSSi.C12H8N2O2S.C6H15NSi/c1-24(2)9-8-13(11-24)19-17(22)14-10-15-16(20-14)21-18(23-15)12-6-4-3-5-7-12;15-12(16)8-6-9-10(13-8)14-11(17-9)7-4-2-1-3-5-7;1-8(2)4-3-6(7)5-8/h3-7,10,13,20H,8-9,11H2,1-2H3,(H,19,22);1-6,13H,(H,15,16);6H,3-5,7H2,1-2H3
InChIKeyUDYPTKWZRPTTJT-UHFFFAOYSA-N
MW729.09 g/mol
LogP8.92
Rot. Bonds5

About 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (PubChem CID 167671402) has the molecular formula C36H44N6O3S2Si2 and a molecular weight of 729.09 g/mol. Its IUPAC name is 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
PubChem CID167671402
Molecular FormulaC36H44N6O3S2Si2
Molecular Weight729.09 g/mol
Exact Mass728.25
IUPAC Name1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESC[Si]1(C)CCC(N)C1.C[Si]1(C)CCC(NC(=O)c2cc3sc(-c4ccccc4)nc3[nH]2)C1.O=C(O)c1cc2sc(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C18H21N3OSSi.C12H8N2O2S.C6H15NSi/c1-24(2)9-8-13(11-24)19-17(22)14-10-15-16(20-14)21-18(23-15)12-6-4-3-5-7-12;15-12(16)8-6-9-10(13-8)14-11(17-9)7-4-2-1-3-5-7;1-8(2)4-3-6(7)5-8/h3-7,10,13,20H,8-9,11H2,1-2H3,(H,19,22);1-6,13H,(H,15,16);6H,3-5,7H2,1-2H3
InChIKeyUDYPTKWZRPTTJT-UHFFFAOYSA-N
XLogP8.92
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.09
LogP ≤ 58.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The IUPAC name of 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (CID 167671402) is 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is C[Si]1(C)CCC(N)C1.C[Si]1(C)CCC(NC(=O)c2cc3sc(-c4ccccc4)nc3[nH]2)C1.O=C(O)c1cc2sc(-c3ccccc3)nc2[nH]1.
What is the InChIKey of 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The InChIKey is UDYPTKWZRPTTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OSSi.C12H8N2O2S.C6H15NSi/c1-24(2)9-8-13(11-24)19-17(22)14-10-15-16(20-14)21-18(23-15)12-6-4-3-5-7-12;15-12(16)8-6-9-10(13-8)14-11(17-9)7-4-2-1-3-5-7;1-8(2)4-3-6(7)5-8/h3-7,10,13,20H,8-9,11H2,1-2H3,(H,19,22);1-6,13H,(H,15,16);6H,3-5,7H2,1-2H3.
What are the key properties of 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid has a molecular weight of 729.09 g/mol, XLogP of 8.92, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylsilolan-3-amine;N-(1,1-dimethylsilolan-3-yl)-2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide;2-phenyl-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 167671402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).