methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C9H11N3O3S2 — CID 82154875

IUPACmethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CC(N)=S)nc1C
InChIInChI=1S/C9H11N3O3S2/c1-4-7(8(14)15-2)17-9(11-4)12-6(13)3-5(10)16/h3H2,1-2H3,(H2,10,16)(H,11,12,13)
InChIKeyDUUIUGFJMBWZSA-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 82154875) has the molecular formula C9H11N3O3S2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID82154875
Molecular FormulaC9H11N3O3S2
Molecular Weight273.34 g/mol
Exact Mass273.02
IUPAC Namemethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CC(N)=S)nc1C
InChIInChI=1S/C9H11N3O3S2/c1-4-7(8(14)15-2)17-9(11-4)12-6(13)3-5(10)16/h3H2,1-2H3,(H2,10,16)(H,11,12,13)
InChIKeyDUUIUGFJMBWZSA-UHFFFAOYSA-N
XLogP0.85
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
methyl 4-methyl-2-[(2-phenoxyacetyl)amino]-1,3-thiazole-5-carboxylate
CID 647925
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 17100024
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3582528
methyl 4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3146505
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
methyl 2-[[2-(4-butylphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60594501
methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092
methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 82154875) is methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CC(N)=S)nc1C.
What is the InChIKey of methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DUUIUGFJMBWZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S2/c1-4-7(8(14)15-2)17-9(11-4)12-6(13)3-5(10)16/h3H2,1-2H3,(H2,10,16)(H,11,12,13).
What are the key properties of methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 82154875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).