(5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17N5OS2 — CID 58643518

IUPAC(5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cccc(-c2nc3ccccc3nc2NCC2CC2)n1
InChIInChI=1S/C21H17N5OS2/c27-20-17(29-21(28)26-20)10-13-4-3-7-16(23-13)18-19(22-11-12-8-9-12)25-15-6-2-1-5-14(15)24-18/h1-7,10,12H,8-9,11H2,(H,22,25)(H,26,27,28)/b17-10-
InChIKeyYIJAUJVBVKSZKQ-YVLHZVERSA-N
MW419.54 g/mol
LogP4.00
Rot. Bonds5

About (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58643518) has the molecular formula C21H17N5OS2 and a molecular weight of 419.54 g/mol. Its IUPAC name is (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID58643518
Molecular FormulaC21H17N5OS2
Molecular Weight419.54 g/mol
Exact Mass419.09
IUPAC Name(5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cccc(-c2nc3ccccc3nc2NCC2CC2)n1
InChIInChI=1S/C21H17N5OS2/c27-20-17(29-21(28)26-20)10-13-4-3-7-16(23-13)18-19(22-11-12-8-9-12)25-15-6-2-1-5-14(15)24-18/h1-7,10,12H,8-9,11H2,(H,22,25)(H,26,27,28)/b17-10-
InChIKeyYIJAUJVBVKSZKQ-YVLHZVERSA-N
XLogP4.00
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54603528
(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58642543
(5Z)-5-[[6-(1,7-naphthyridin-3-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58642480
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-[[4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1391518
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
5-[(2,6-difluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4131394
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312932
(5Z)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6250922
(5Z)-5-[[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278232

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58643518) is (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cccc(-c2nc3ccccc3nc2NCC2CC2)n1.
What is the InChIKey of (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YIJAUJVBVKSZKQ-YVLHZVERSA-N. The full InChI is InChI=1S/C21H17N5OS2/c27-20-17(29-21(28)26-20)10-13-4-3-7-16(23-13)18-19(22-11-12-8-9-12)25-15-6-2-1-5-14(15)24-18/h1-7,10,12H,8-9,11H2,(H,22,25)(H,26,27,28)/b17-10-.
What are the key properties of (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 419.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58643518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).