(5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C34H28N2O2S10 — CID 154936432

About (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 154936432) has the molecular formula C34H28N2O2S10 and a molecular weight of 817.28 g/mol. Its IUPAC name is (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 154936432
• Molecular Formula: C34H28N2O2S10
• Molecular Weight: 817.28 g/mol
• Exact Mass: 815.94
• IUPAC Name: (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cc3c(s2)-c2cc4c(cc2C3=C(SC)SC)-c2sc(/C=C3\SC(=S)N(CC)C3=O)cc2C4=C(SC)SC)SC1=S
• InChI: InChI=1S/C34H28N2O2S10/c1-7-35-29(37)23(47-33(35)39)11-15-9-21-25(31(41-3)42-4)17-14-20-18(13-19(17)27(21)45-15)26(32(43-5)44-6)22-10-16(46-28(20)22)12-24-30(38)36(8-2)34(40)48-24/h9-14H,7-8H2,1-6H3/b23-11-,24-12-
• InChIKey: IUWWINRPPRLYAB-CBSQCECLSA-N
• XLogP: 11.10
• TPSA: 40.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.28
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 154936432) is (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc3c(s2)-c2cc4c(cc2C3=C(SC)SC)-c2sc(/C=C3\SC(=S)N(CC)C3=O)cc2C4=C(SC)SC)SC1=S.

What is the InChIKey of (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IUWWINRPPRLYAB-CBSQCECLSA-N. The full InChI is InChI=1S/C34H28N2O2S10/c1-7-35-29(37)23(47-33(35)39)11-15-9-21-25(31(41-3)42-4)17-14-20-18(13-19(17)27(21)45-15)26(32(43-5)44-6)22-10-16(46-28(20)22)12-24-30(38)36(8-2)34(40)48-24/h9-14H,7-8H2,1-6H3/b23-11-,24-12-.

What are the key properties of (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 817.28 g/mol, XLogP of 11.10, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[9,18-bis[bis(methylsulfanyl)methylidene]-15-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 154936432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).