methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate

C13H18N2O2S2 — CID 138701264

IUPACmethyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2csc(NSC3CC3)n2)CCCC1
InChIInChI=1S/C13H18N2O2S2/c1-17-11(16)13(6-2-3-7-13)10-8-18-12(14-10)15-19-9-4-5-9/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyDOXYUCQLYZANLN-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.35
Rot. Bonds5

About methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate

methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate (PubChem CID 138701264) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate
PubChem CID138701264
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Namemethyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2csc(NSC3CC3)n2)CCCC1
InChIInChI=1S/C13H18N2O2S2/c1-17-11(16)13(6-2-3-7-13)10-8-18-12(14-10)15-19-9-4-5-9/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyDOXYUCQLYZANLN-UHFFFAOYSA-N
XLogP3.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate (CID 138701264) is methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate is COC(=O)C1(c2csc(NSC3CC3)n2)CCCC1.
What is the InChIKey of methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate?
The InChIKey is DOXYUCQLYZANLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-17-11(16)13(6-2-3-7-13)10-8-18-12(14-10)15-19-9-4-5-9/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate?
methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclopropylsulfanylamino)-1,3-thiazol-4-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 138701264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).