CID 164759013

C36H34N2O2S7 — CID 164759013

IUPAC—
SMILESCCN1C(=O)/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3\SC(=S)N(CC)C3=O)sc2-4)SC1=S
InChIInChI=1S/C36H34N2O2S7/c1-3-37-31(39)23(45-33(37)41)17-19-15-21-27(43-19)29-25(35(21)11-7-5-8-12-35)26-30(47-29)28-22(36(26)13-9-6-10-14-36)16-20(44-28)18-24-32(40)38(4-2)34(42)46-24/h15-18H,3-14H2,1-2H3/b23-17-,24-18-
InChIKeyNQQFGUMKNOHHMN-BOYKQRMESA-N
MW751.15 g/mol
LogP10.77
Rot. Bonds4

About CID 164759013

CID 164759013 (PubChem CID 164759013) has the molecular formula C36H34N2O2S7 and a molecular weight of 751.15 g/mol.

Molecular Properties

Compound NameCID 164759013
PubChem CID164759013
Molecular FormulaC36H34N2O2S7
Molecular Weight751.15 g/mol
Exact Mass750.07
IUPAC Name—
SMILESCCN1C(=O)/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3\SC(=S)N(CC)C3=O)sc2-4)SC1=S
InChIInChI=1S/C36H34N2O2S7/c1-3-37-31(39)23(45-33(37)41)17-19-15-21-27(43-19)29-25(35(21)11-7-5-8-12-35)26-30(47-29)28-22(36(26)13-9-6-10-14-36)16-20(44-28)18-24-32(40)38(4-2)34(42)46-24/h15-18H,3-14H2,1-2H3/b23-17-,24-18-
InChIKeyNQQFGUMKNOHHMN-BOYKQRMESA-N
XLogP10.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.15
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 164759750
CID 164759750
CID 167064191
CID 167064191
(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
(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
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30907053
(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
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
CID 165066582
CID 165066582
CID 164765026
CID 164765026
(5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 177453759
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3895030

Frequently Asked Questions

What is the IUPAC name of CID 164759013?
The IUPAC name of CID 164759013 (CID 164759013) is not available.
What is the SMILES notation for CID 164759013?
The canonical SMILES for CID 164759013 is CCN1C(=O)/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3\SC(=S)N(CC)C3=O)sc2-4)SC1=S.
What is the InChIKey of CID 164759013?
The InChIKey is NQQFGUMKNOHHMN-BOYKQRMESA-N. The full InChI is InChI=1S/C36H34N2O2S7/c1-3-37-31(39)23(45-33(37)41)17-19-15-21-27(43-19)29-25(35(21)11-7-5-8-12-35)26-30(47-29)28-22(36(26)13-9-6-10-14-36)16-20(44-28)18-24-32(40)38(4-2)34(42)46-24/h15-18H,3-14H2,1-2H3/b23-17-,24-18-.
What are the key properties of CID 164759013?
CID 164759013 has a molecular weight of 751.15 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759013 is sourced from PubChem (CID 164759013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).