methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C13H13F3N4O2S2 — CID 126757176

IUPACmethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(NSC(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C13H13F3N4O2S2/c1-22-12(21)8-5-18-10(11-17-2-3-23-11)20-6-7(4-9(8)20)19-24-13(14,15)16/h2-3,7,19H,4-6H2,1H3
InChIKeyXQRZYSRCIKWGGS-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.16
Rot. Bonds4

About methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126757176) has the molecular formula C13H13F3N4O2S2 and a molecular weight of 378.40 g/mol. Its IUPAC name is methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126757176
Molecular FormulaC13H13F3N4O2S2
Molecular Weight378.40 g/mol
Exact Mass378.04
IUPAC Namemethyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(NSC(F)(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C13H13F3N4O2S2/c1-22-12(21)8-5-18-10(11-17-2-3-23-11)20-6-7(4-9(8)20)19-24-13(14,15)16/h2-3,7,19H,4-6H2,1H3
InChIKeyXQRZYSRCIKWGGS-UHFFFAOYSA-N
XLogP2.16
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126757176) is methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2CC(NSC(F)(F)F)CN2C(c2nccs2)=NC1.
What is the InChIKey of methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is XQRZYSRCIKWGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S2/c1-22-12(21)8-5-18-10(11-17-2-3-23-11)20-6-7(4-9(8)20)19-24-13(14,15)16/h2-3,7,19H,4-6H2,1H3.
What are the key properties of methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-thiazol-2-yl)-6-(trifluoromethylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126757176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).