methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate

C17H16N4O4S2 — CID 71707325

IUPACmethyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)sc1C
InChIInChI=1S/C17H16N4O4S2/c1-7-10-14(18-9-5-4-6-21(9)15(10)23)27-12(7)13(22)20-17-19-11(8(2)26-17)16(24)25-3/h4-6H2,1-3H3,(H,19,20,22)
InChIKeyKHGNMPPKFVKNCF-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.52
Rot. Bonds3

About methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate

methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 71707325) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID71707325
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Namemethyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)sc1C
InChIInChI=1S/C17H16N4O4S2/c1-7-10-14(18-9-5-4-6-21(9)15(10)23)27-12(7)13(22)20-17-19-11(8(2)26-17)16(24)25-3/h4-6H2,1-3H3,(H,19,20,22)
InChIKeyKHGNMPPKFVKNCF-UHFFFAOYSA-N
XLogP2.52
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate (CID 71707325) is methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)sc1C.
What is the InChIKey of methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is KHGNMPPKFVKNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-7-10-14(18-9-5-4-6-21(9)15(10)23)27-12(7)13(22)20-17-19-11(8(2)26-17)16(24)25-3/h4-6H2,1-3H3,(H,19,20,22).
What are the key properties of methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71707325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).