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

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

acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid (PubChem CID 176994807) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-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	acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
PubChem CID	176994807
Molecular Formula	C21H19ClN2O3S
Molecular Weight	414.91 g/mol
Exact Mass	414.08
IUPAC Name	acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
SMILES	C#C.C=C1CCn2c1nc1sc(C(=O)O)c(C)c1c2=O.Cc1ccccc1Cl
InChI	InChI=1S/C12H10N2O3S.C7H7Cl.C2H2/c1-5-3-4-14-9(5)13-10-7(11(14)15)6(2)8(18-10)12(16)17;1-6-4-2-3-5-7(6)8;1-2/h1,3-4H2,2H3,(H,16,17);2-5H,1H3;1-2H
InChIKey	INYAQVRKPNMMNQ-UHFFFAOYSA-N
XLogP	4.78
TPSA	72.19 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	1
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.91
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-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 acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid (CID 176994807) is acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-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 acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-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 acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid is C#C.C=C1CCn2c1nc1sc(C(=O)O)c(C)c1c2=O.Cc1ccccc1Cl.

What is the InChIKey of acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?

The InChIKey is INYAQVRKPNMMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S.C7H7Cl.C2H2/c1-5-3-4-14-9(5)13-10-7(11(14)15)6(2)8(18-10)12(16)17;1-6-4-2-3-5-7(6)8;1-2/h1,3-4H2,2H3,(H,16,17);2-5H,1H3;1-2H.

What are the key properties of acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid?

acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-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 414.91 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-chloro-2-methylbenzene;4-methyl-10-methylidene-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 176994807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).