methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate

C16H14N2O5S2 — CID 4610628

IUPACmethyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC=C1C(=O)c2ccccc2N(C)S1(=O)=O
InChIInChI=1S/C16H14N2O5S2/c1-18-12-6-4-3-5-10(12)14(19)13(25(18,21)22)9-17-11-7-8-24-15(11)16(20)23-2/h3-9,17H,1-2H3
InChIKeyUVCYRXABBZIJBG-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.45
Rot. Bonds3

About methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate

methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate (PubChem CID 4610628) has the molecular formula C16H14N2O5S2 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate
PubChem CID4610628
Molecular FormulaC16H14N2O5S2
Molecular Weight378.43 g/mol
Exact Mass378.03
IUPAC Namemethyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC=C1C(=O)c2ccccc2N(C)S1(=O)=O
InChIInChI=1S/C16H14N2O5S2/c1-18-12-6-4-3-5-10(12)14(19)13(25(18,21)22)9-17-11-7-8-24-15(11)16(20)23-2/h3-9,17H,1-2H3
InChIKeyUVCYRXABBZIJBG-UHFFFAOYSA-N
XLogP2.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate (CID 4610628) is methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC=C1C(=O)c2ccccc2N(C)S1(=O)=O.
What is the InChIKey of methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate?
The InChIKey is UVCYRXABBZIJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S2/c1-18-12-6-4-3-5-10(12)14(19)13(25(18,21)22)9-17-11-7-8-24-15(11)16(20)23-2/h3-9,17H,1-2H3.
What are the key properties of methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate?
methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methyl-2,2,4-trioxo-2λ6,1-benzothiazin-3-ylidene)methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 4610628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).