(10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid

C18H13ClN2O3S — CID 6150196

IUPAC(10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CC/C3=C\c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O3S/c1-9-13-16(25-14(9)18(23)24)20-15-11(6-7-21(15)17(13)22)8-10-2-4-12(19)5-3-10/h2-5,8H,6-7H2,1H3,(H,23,24)/b11-8+
InChIKeyQQGRSASUBYGHAG-DHZHZOJOSA-N
MW372.83 g/mol
LogP4.06
Rot. Bonds2

About (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid

(10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid (PubChem CID 6150196) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid.

Molecular Properties

Compound Name(10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
PubChem CID6150196
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name(10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc3n(c(=O)c12)CC/C3=C\c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O3S/c1-9-13-16(25-14(9)18(23)24)20-15-11(6-7-21(15)17(13)22)8-10-2-4-12(19)5-3-10/h2-5,8H,6-7H2,1H3,(H,23,24)/b11-8+
InChIKeyQQGRSASUBYGHAG-DHZHZOJOSA-N
XLogP4.06
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
The IUPAC name of (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid (CID 6150196) is (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid.
What is the SMILES notation for (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
The canonical SMILES for (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid is Cc1c(C(=O)O)sc2nc3n(c(=O)c12)CC/C3=C\c1ccc(Cl)cc1.
What is the InChIKey of (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
The InChIKey is QQGRSASUBYGHAG-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-9-13-16(25-14(9)18(23)24)20-15-11(6-7-21(15)17(13)22)8-10-2-4-12(19)5-3-10/h2-5,8H,6-7H2,1H3,(H,23,24)/b11-8+.
What are the key properties of (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?
(10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid has a molecular weight of 372.83 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid is sourced from PubChem (CID 6150196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).