(5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H18N4O2S3 — CID 155558627

About (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 155558627) has the molecular formula C26H18N4O2S3 and a molecular weight of 514.66 g/mol. Its IUPAC name is (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 155558627
• Molecular Formula: C26H18N4O2S3
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.06
• IUPAC Name: (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nnc(N3C(=O)/C(=C/c4ccc5c(c4)c4ccccc4n5C)SC3=S)s2)cc1
• InChI: InChI=1S/C26H18N4O2S3/c1-29-20-6-4-3-5-18(20)19-13-15(7-12-21(19)29)14-22-24(31)30(26(33)34-22)25-28-27-23(35-25)16-8-10-17(32-2)11-9-16/h3-14H,1-2H3/b22-14-
• InChIKey: RGJYFHHWAIWDET-HMAPJEAMSA-N
• XLogP: 6.26
• TPSA: 60.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 155558627) is (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2nnc(N3C(=O)/C(=C/c4ccc5c(c4)c4ccccc4n5C)SC3=S)s2)cc1.

What is the InChIKey of (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RGJYFHHWAIWDET-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H18N4O2S3/c1-29-20-6-4-3-5-18(20)19-13-15(7-12-21(19)29)14-22-24(31)30(26(33)34-22)25-28-27-23(35-25)16-8-10-17(32-2)11-9-16/h3-14H,1-2H3/b22-14-.

What are the key properties of (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 514.66 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 155558627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).