[4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate

C23H21ClN3O3S+ — CID 4990390

IUPAC[4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate
SMILESC[NH+]1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1
InChIInChI=1S/C23H20ClN3O3S/c1-27-11-10-16-18(12-27)31-22-19(16)21(28)25-20(26-22)13-6-8-14(9-7-13)30-23(29)15-4-2-3-5-17(15)24/h2-9,20,26H,10-12H2,1H3,(H,25,28)/p+1
InChIKeyXCEBCTIYYLOEJT-UHFFFAOYSA-O
MW454.96 g/mol
LogP3.05
Rot. Bonds3

About [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate

[4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate (PubChem CID 4990390) has the molecular formula C23H21ClN3O3S+ and a molecular weight of 454.96 g/mol. Its IUPAC name is [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate
PubChem CID4990390
Molecular FormulaC23H21ClN3O3S+
Molecular Weight454.96 g/mol
Exact Mass454.10
IUPAC Name[4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate
SMILESC[NH+]1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1
InChIInChI=1S/C23H20ClN3O3S/c1-27-11-10-16-18(12-27)31-22-19(16)21(28)25-20(26-22)13-6-8-14(9-7-13)30-23(29)15-4-2-3-5-17(15)24/h2-9,20,26H,10-12H2,1H3,(H,25,28)/p+1
InChIKeyXCEBCTIYYLOEJT-UHFFFAOYSA-O
XLogP3.05
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 4290762
(5R)-5-(4-hydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6936291
[4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate
CID 98279280
(5R)-11-methyl-5-(4-methylsulfanylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6984190
(5R)-5-(3-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6955825
[4-[(2R,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate
CID 41339297
(5S)-5-(2-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6984041
[2-methoxy-4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 2-chlorobenzoate
CID 26876174
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate
CID 26876367
[4-[(5R)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] naphthalene-1-carboxylate
CID 26875780
2-methoxy-5-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
CID 3500843
2-iodo-4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
CID 5253316

Frequently Asked Questions

What is the IUPAC name of [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate?
The IUPAC name of [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate (CID 4990390) is [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate is C[NH+]1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1.
What is the InChIKey of [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate?
The InChIKey is XCEBCTIYYLOEJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClN3O3S/c1-27-11-10-16-18(12-27)31-22-19(16)21(28)25-20(26-22)13-6-8-14(9-7-13)30-23(29)15-4-2-3-5-17(15)24/h2-9,20,26H,10-12H2,1H3,(H,25,28)/p+1.
What are the key properties of [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate?
[4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate has a molecular weight of 454.96 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 2-chlorobenzoate is sourced from PubChem (CID 4990390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).