[4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium

C21H24ClN3OS — CID 137229385

IUPAC[4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium
SMILESC1CC[NH2+]CC1.[N-]=C=C1C(=S)NC2=C(C(=O)CCC2)C1c1ccccc1Cl
InChIInChI=1S/C16H12ClN2OS.C5H11N/c17-11-5-2-1-4-9(11)14-10(8-18)16(21)19-12-6-3-7-13(20)15(12)14;1-2-4-6-5-3-1/h1-2,4-5,14H,3,6-7H2,(H,19,21);6H,1-5H2/q-1;/p+1
InChIKeyXPAQSMULRFKBJD-UHFFFAOYSA-O
MW401.96 g/mol
LogP3.26
Rot. Bonds1

About [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium

[4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium (PubChem CID 137229385) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium
PubChem CID137229385
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name[4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium
SMILESC1CC[NH2+]CC1.[N-]=C=C1C(=S)NC2=C(C(=O)CCC2)C1c1ccccc1Cl
InChIInChI=1S/C16H12ClN2OS.C5H11N/c17-11-5-2-1-4-9(11)14-10(8-18)16(21)19-12-6-3-7-13(20)15(12)14;1-2-4-6-5-3-1/h1-2,4-5,14H,3,6-7H2,(H,19,21);6H,1-5H2/q-1;/p+1
InChIKeyXPAQSMULRFKBJD-UHFFFAOYSA-O
XLogP3.26
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium?
The IUPAC name of [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium (CID 137229385) is [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium.
What is the SMILES notation for [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium?
The canonical SMILES for [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium is C1CC[NH2+]CC1.[N-]=C=C1C(=S)NC2=C(C(=O)CCC2)C1c1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium?
The InChIKey is XPAQSMULRFKBJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12ClN2OS.C5H11N/c17-11-5-2-1-4-9(11)14-10(8-18)16(21)19-12-6-3-7-13(20)15(12)14;1-2-4-6-5-3-1/h1-2,4-5,14H,3,6-7H2,(H,19,21);6H,1-5H2/q-1;/p+1.
What are the key properties of [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium?
[4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium has a molecular weight of 401.96 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinolin-3-ylidene]methylideneazanide;piperidin-1-ium is sourced from PubChem (CID 137229385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).