(6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C29H24N6OS2 — CID 56726700

IUPAC(6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2c(-c3ccccc3)nc3sc(C4CCCCC4)nn23)\C(=O)N=C2SC=C(c3ccccc3)N2\1
InChIInChI=1S/C29H24N6OS2/c30-25-21(26(36)32-28-34(25)23(17-37-28)18-10-4-1-5-11-18)16-22-24(19-12-6-2-7-13-19)31-29-35(22)33-27(38-29)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20,30H,3,8-9,14-15H2/b21-16-,30-25+
InChIKeyLUTSSAGQZNZNIP-ZZYDCKSYSA-N
MW536.69 g/mol
LogP6.81
Rot. Bonds4

About (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56726700) has the molecular formula C29H24N6OS2 and a molecular weight of 536.69 g/mol. Its IUPAC name is (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID56726700
Molecular FormulaC29H24N6OS2
Molecular Weight536.69 g/mol
Exact Mass536.15
IUPAC Name(6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2c(-c3ccccc3)nc3sc(C4CCCCC4)nn23)\C(=O)N=C2SC=C(c3ccccc3)N2\1
InChIInChI=1S/C29H24N6OS2/c30-25-21(26(36)32-28-34(25)23(17-37-28)18-10-4-1-5-11-18)16-22-24(19-12-6-2-7-13-19)31-29-35(22)33-27(38-29)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20,30H,3,8-9,14-15H2/b21-16-,30-25+
InChIKeyLUTSSAGQZNZNIP-ZZYDCKSYSA-N
XLogP6.81
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[(2-cyclopropyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 56726703
5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1022161
5-imino-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4271769
5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1334065
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1388711
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46258238
6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4887582
5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3494800
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3491261
[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 3816685
2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197993
6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3337234

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 56726700) is (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2c(-c3ccccc3)nc3sc(C4CCCCC4)nn23)\C(=O)N=C2SC=C(c3ccccc3)N2\1.
What is the InChIKey of (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is LUTSSAGQZNZNIP-ZZYDCKSYSA-N. The full InChI is InChI=1S/C29H24N6OS2/c30-25-21(26(36)32-28-34(25)23(17-37-28)18-10-4-1-5-11-18)16-22-24(19-12-6-2-7-13-19)31-29-35(22)33-27(38-29)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20,30H,3,8-9,14-15H2/b21-16-,30-25+.
What are the key properties of (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 536.69 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(2-cyclohexyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56726700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).