(5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H12Cl2N2O2S3 — CID 161372013

IUPAC(5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C21H12Cl2N2O2S3/c22-14-6-5-13(8-15(14)23)16-10-29-19(24-16)9-17(26)12-3-1-11(2-4-12)7-18-20(27)25-21(28)30-18/h1-8,10H,9H2,(H,25,27,28)/b18-7-
InChIKeyNSMPXPVCWDPLKQ-WSVATBPTSA-N
MW491.45 g/mol
LogP6.03
Rot. Bonds5

About (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 161372013) has the molecular formula C21H12Cl2N2O2S3 and a molecular weight of 491.45 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID161372013
Molecular FormulaC21H12Cl2N2O2S3
Molecular Weight491.45 g/mol
Exact Mass489.94
IUPAC Name(5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIInChI=1S/C21H12Cl2N2O2S3/c22-14-6-5-13(8-15(14)23)16-10-29-19(24-16)9-17(26)12-3-1-11(2-4-12)7-18-20(27)25-21(28)30-18/h1-8,10H,9H2,(H,25,27,28)/b18-7-
InChIKeyNSMPXPVCWDPLKQ-WSVATBPTSA-N
XLogP6.03
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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 (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 161372013) is (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc(C(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1.
What is the InChIKey of (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NSMPXPVCWDPLKQ-WSVATBPTSA-N. The full InChI is InChI=1S/C21H12Cl2N2O2S3/c22-14-6-5-13(8-15(14)23)16-10-29-19(24-16)9-17(26)12-3-1-11(2-4-12)7-18-20(27)25-21(28)30-18/h1-8,10H,9H2,(H,25,27,28)/b18-7-.
What are the key properties of (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 161372013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).