(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one

C19H14N2O5S — CID 31577880

IUPAC(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)CSC/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O5S/c22-19-15(7-13-3-1-5-17(9-13)20(23)24)11-27-12-16(19)8-14-4-2-6-18(10-14)21(25)26/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyAJLBUJBCPBCYQP-BGPOSVGRSA-N
MW382.40 g/mol
LogP4.29
Rot. Bonds4

About (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one

(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one (PubChem CID 31577880) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one
PubChem CID31577880
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Name(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)CSC/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N2O5S/c22-19-15(7-13-3-1-5-17(9-13)20(23)24)11-27-12-16(19)8-14-4-2-6-18(10-14)21(25)26/h1-10H,11-12H2/b15-7+,16-8+
InChIKeyAJLBUJBCPBCYQP-BGPOSVGRSA-N
XLogP4.29
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one (CID 31577880) is (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one is O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CSC/C1=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one?
The InChIKey is AJLBUJBCPBCYQP-BGPOSVGRSA-N. The full InChI is InChI=1S/C19H14N2O5S/c22-19-15(7-13-3-1-5-17(9-13)20(23)24)11-27-12-16(19)8-14-4-2-6-18(10-14)21(25)26/h1-10H,11-12H2/b15-7+,16-8+.
What are the key properties of (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one?
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one has a molecular weight of 382.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]thian-4-one is sourced from PubChem (CID 31577880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).