(5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H26N4O3S2 — CID 92521380

IUPAC(5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCOC)nc3ccc(C)cn3c2=O)SC1=S
InChIInChI=1S/C21H26N4O3S2/c1-5-14(3)25-20(27)16(30-21(25)29)11-15-18(22-9-6-10-28-4)23-17-8-7-13(2)12-24(17)19(15)26/h7-8,11-12,14,22H,5-6,9-10H2,1-4H3/b16-11-/t14-/m1/s1
InChIKeyYDKFGRRZGISLGR-VQCBNXJZSA-N
MW446.60 g/mol
LogP3.45
Rot. Bonds8

About (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92521380) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID92521380
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name(5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCOC)nc3ccc(C)cn3c2=O)SC1=S
InChIInChI=1S/C21H26N4O3S2/c1-5-14(3)25-20(27)16(30-21(25)29)11-15-18(22-9-6-10-28-4)23-17-8-7-13(2)12-24(17)19(15)26/h7-8,11-12,14,22H,5-6,9-10H2,1-4H3/b16-11-/t14-/m1/s1
InChIKeyYDKFGRRZGISLGR-VQCBNXJZSA-N
XLogP3.45
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-butan-2-yl-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530015
3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3383903
(5Z)-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51462721
(5E)-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529422
5-[[2-(3-methoxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2913056
3-methyl-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3343385
(5E)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529591
5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3358530
(5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92521364
(5Z)-3-[(2S)-butan-2-yl]-5-[[2-(2-hydroxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7470325
(5Z)-3-[2-(4-methoxyphenyl)ethyl]-5-[[7-methyl-4-oxo-2-(3-propan-2-yloxypropylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6229678
3-cyclopentyl-5-[[2-(3-ethoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5208514

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92521380) is (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCOC)nc3ccc(C)cn3c2=O)SC1=S.
What is the InChIKey of (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YDKFGRRZGISLGR-VQCBNXJZSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-5-14(3)25-20(27)16(30-21(25)29)11-15-18(22-9-6-10-28-4)23-17-8-7-13(2)12-24(17)19(15)26/h7-8,11-12,14,22H,5-6,9-10H2,1-4H3/b16-11-/t14-/m1/s1.
What are the key properties of (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 446.60 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2R)-butan-2-yl]-5-[[2-(3-methoxypropylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92521380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).