CID 164759750

C38H36N2O4S6 — CID 164759750

IUPAC—
SMILESCCN1C(=O)/C(=C\c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)cc2OC42CCCCC2)SC1=S
InChIInChI=1S/C38H36N2O4S6/c1-3-39-33(41)29(49-35(39)45)17-21-15-27-31(47-21)23-19-26-24(20-25(23)37(43-27)11-7-5-8-12-37)32-28(44-38(26)13-9-6-10-14-38)16-22(48-32)18-30-34(42)40(4-2)36(46)50-30/h15-20H,3-14H2,1-2H3/b29-17+,30-18+
InChIKeyODHQHBNYTLSKGV-YAGSLNJISA-N
MW777.12 g/mol
LogP10.69
Rot. Bonds4

About CID 164759750

CID 164759750 (PubChem CID 164759750) has the molecular formula C38H36N2O4S6 and a molecular weight of 777.12 g/mol.

Molecular Properties

Compound NameCID 164759750
PubChem CID164759750
Molecular FormulaC38H36N2O4S6
Molecular Weight777.12 g/mol
Exact Mass776.10
IUPAC Name—
SMILESCCN1C(=O)/C(=C\c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)cc2OC42CCCCC2)SC1=S
InChIInChI=1S/C38H36N2O4S6/c1-3-39-33(41)29(49-35(39)45)17-21-15-27-31(47-21)23-19-26-24(20-25(23)37(43-27)11-7-5-8-12-37)32-28(44-38(26)13-9-6-10-14-38)16-22(48-32)18-30-34(42)40(4-2)36(46)50-30/h15-20H,3-14H2,1-2H3/b29-17+,30-18+
InChIKeyODHQHBNYTLSKGV-YAGSLNJISA-N
XLogP10.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.12
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

CID 164759013
CID 164759013
(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
CID 164995919
CID 164995919
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2063654
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
CID 167064191
CID 167064191
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30907053
CID 165055220
CID 165055220
(5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90162980
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344678
(5Z)-3-ethyl-5-[[5-[5-[5-[10-[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132509166

Frequently Asked Questions

What is the IUPAC name of CID 164759750?
The IUPAC name of CID 164759750 (CID 164759750) is not available.
What is the SMILES notation for CID 164759750?
The canonical SMILES for CID 164759750 is CCN1C(=O)/C(=C\c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)cc2OC42CCCCC2)SC1=S.
What is the InChIKey of CID 164759750?
The InChIKey is ODHQHBNYTLSKGV-YAGSLNJISA-N. The full InChI is InChI=1S/C38H36N2O4S6/c1-3-39-33(41)29(49-35(39)45)17-21-15-27-31(47-21)23-19-26-24(20-25(23)37(43-27)11-7-5-8-12-37)32-28(44-38(26)13-9-6-10-14-38)16-22(48-32)18-30-34(42)40(4-2)36(46)50-30/h15-20H,3-14H2,1-2H3/b29-17+,30-18+.
What are the key properties of CID 164759750?
CID 164759750 has a molecular weight of 777.12 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759750 is sourced from PubChem (CID 164759750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).