3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione

C26H20N6O3S5 — CID 164966153

IUPAC3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(=Nc2cc3c(s2)c2cc4c(cc2n3C)c2sc(N=C3SC(=S)N(CC)C3=O)cc2n4C)C1=O
InChIInChI=1S/C26H20N6O3S5/c1-5-31-23(33)21(39-25(31)35)27-17-9-15-19(37-17)11-7-14-12(8-13(11)29(15)3)20-16(30(14)4)10-18(38-20)28-22-24(34)32(6-2)26(36)40-22/h7-10H,5-6H2,1-4H3
InChIKeyLATBNVFPAFZMSS-UHFFFAOYSA-N
MW624.82 g/mol
LogP6.75
Rot. Bonds4

About 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione

3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione (PubChem CID 164966153) has the molecular formula C26H20N6O3S5 and a molecular weight of 624.82 g/mol. Its IUPAC name is 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione
PubChem CID164966153
Molecular FormulaC26H20N6O3S5
Molecular Weight624.82 g/mol
Exact Mass624.02
IUPAC Name3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)SC(=Nc2cc3c(s2)c2cc4c(cc2n3C)c2sc(N=C3SC(=S)N(CC)C3=O)cc2n4C)C1=O
InChIInChI=1S/C26H20N6O3S5/c1-5-31-23(33)21(39-25(31)35)27-17-9-15-19(37-17)11-7-14-12(8-13(11)29(15)3)20-16(30(14)4)10-18(38-20)28-22-24(34)32(6-2)26(36)40-22/h7-10H,5-6H2,1-4H3
InChIKeyLATBNVFPAFZMSS-UHFFFAOYSA-N
XLogP6.75
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione (CID 164966153) is 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione is CCN1C(=O)SC(=Nc2cc3c(s2)c2cc4c(cc2n3C)c2sc(N=C3SC(=S)N(CC)C3=O)cc2n4C)C1=O.
What is the InChIKey of 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione?
The InChIKey is LATBNVFPAFZMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3S5/c1-5-31-23(33)21(39-25(31)35)27-17-9-15-19(37-17)11-7-14-12(8-13(11)29(15)3)20-16(30(14)4)10-18(38-20)28-22-24(34)32(6-2)26(36)40-22/h7-10H,5-6H2,1-4H3.
What are the key properties of 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione?
3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione has a molecular weight of 624.82 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[15-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 164966153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).