N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine

C27H22N6O2S — CID 71487003

IUPACN-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
SMILESC=CCN1c2ccccc2-c2nc(Nc3ccc(-c4nc5ccccc5n4C)cc3)ncc2S1(=O)=O
InChIInChI=1S/C27H22N6O2S/c1-3-16-33-22-10-6-4-8-20(22)25-24(36(33,34)35)17-28-27(31-25)29-19-14-12-18(13-15-19)26-30-21-9-5-7-11-23(21)32(26)2/h3-15,17H,1,16H2,2H3,(H,28,29,31)
InChIKeyGAZQHNJBUCOBKQ-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.14
Rot. Bonds5

About N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine

N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine (PubChem CID 71487003) has the molecular formula C27H22N6O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine.

Molecular Properties

Compound NameN-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
PubChem CID71487003
Molecular FormulaC27H22N6O2S
Molecular Weight494.58 g/mol
Exact Mass494.15
IUPAC NameN-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
SMILESC=CCN1c2ccccc2-c2nc(Nc3ccc(-c4nc5ccccc5n4C)cc3)ncc2S1(=O)=O
InChIInChI=1S/C27H22N6O2S/c1-3-16-33-22-10-6-4-8-20(22)25-24(36(33,34)35)17-28-27(31-25)29-19-14-12-18(13-15-19)26-30-21-9-5-7-11-23(21)32(26)2/h3-15,17H,1,16H2,2H3,(H,28,29,31)
InChIKeyGAZQHNJBUCOBKQ-UHFFFAOYSA-N
XLogP5.14
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine?
The IUPAC name of N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine (CID 71487003) is N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine.
What is the SMILES notation for N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine?
The canonical SMILES for N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine is C=CCN1c2ccccc2-c2nc(Nc3ccc(-c4nc5ccccc5n4C)cc3)ncc2S1(=O)=O.
What is the InChIKey of N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine?
The InChIKey is GAZQHNJBUCOBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2S/c1-3-16-33-22-10-6-4-8-20(22)25-24(36(33,34)35)17-28-27(31-25)29-19-14-12-18(13-15-19)26-30-21-9-5-7-11-23(21)32(26)2/h3-15,17H,1,16H2,2H3,(H,28,29,31).
What are the key properties of N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine?
N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine has a molecular weight of 494.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine is sourced from PubChem (CID 71487003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).