methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride

C18H21ClN4O5S — CID 166392580

IUPACmethyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride
SMILESCOC(=O)C1(N)CCS(=O)(=NC(=O)c2ncn3c2COc2ccccc2-3)CC1.Cl
InChIInChI=1S/C18H20N4O5S.ClH/c1-26-17(24)18(19)6-8-28(25,9-7-18)21-16(23)15-13-10-27-14-5-3-2-4-12(14)22(13)11-20-15;/h2-5,11H,6-10,19H2,1H3;1H
InChIKeyINNARRKGMJGRHL-UHFFFAOYSA-N
MW440.91 g/mol
LogP1.46
Rot. Bonds2

About methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride

methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride (PubChem CID 166392580) has the molecular formula C18H21ClN4O5S and a molecular weight of 440.91 g/mol. Its IUPAC name is methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride
PubChem CID166392580
Molecular FormulaC18H21ClN4O5S
Molecular Weight440.91 g/mol
Exact Mass440.09
IUPAC Namemethyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride
SMILESCOC(=O)C1(N)CCS(=O)(=NC(=O)c2ncn3c2COc2ccccc2-3)CC1.Cl
InChIInChI=1S/C18H20N4O5S.ClH/c1-26-17(24)18(19)6-8-28(25,9-7-18)21-16(23)15-13-10-27-14-5-3-2-4-12(14)22(13)11-20-15;/h2-5,11H,6-10,19H2,1H3;1H
InChIKeyINNARRKGMJGRHL-UHFFFAOYSA-N
XLogP1.46
TPSA125.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride?
The IUPAC name of methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride (CID 166392580) is methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride is COC(=O)C1(N)CCS(=O)(=NC(=O)c2ncn3c2COc2ccccc2-3)CC1.Cl.
What is the InChIKey of methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride?
The InChIKey is INNARRKGMJGRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S.ClH/c1-26-17(24)18(19)6-8-28(25,9-7-18)21-16(23)15-13-10-27-14-5-3-2-4-12(14)22(13)11-20-15;/h2-5,11H,6-10,19H2,1H3;1H.
What are the key properties of methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride?
methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride has a molecular weight of 440.91 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonylimino)-1-oxothiane-4-carboxylate;hydrochloride is sourced from PubChem (CID 166392580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).