(5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C23H20N2O2S3 — CID 2468299

IUPAC(5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc([C@@H]2C=C(c3ccccc3)N=c3sc(=C4SCCCS4)c(=O)n32)cc1
InChIInChI=1S/C23H20N2O2S3/c1-27-17-10-8-16(9-11-17)19-14-18(15-6-3-2-4-7-15)24-23-25(19)21(26)20(30-23)22-28-12-5-13-29-22/h2-4,6-11,14,19H,5,12-13H2,1H3/t19-/m0/s1
InChIKeyMGCCKZPPVLBFCT-IBGZPJMESA-N
MW452.63 g/mol
LogP4.12
Rot. Bonds3

About (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 2468299) has the molecular formula C23H20N2O2S3 and a molecular weight of 452.63 g/mol. Its IUPAC name is (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID2468299
Molecular FormulaC23H20N2O2S3
Molecular Weight452.63 g/mol
Exact Mass452.07
IUPAC Name(5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc([C@@H]2C=C(c3ccccc3)N=c3sc(=C4SCCCS4)c(=O)n32)cc1
InChIInChI=1S/C23H20N2O2S3/c1-27-17-10-8-16(9-11-17)19-14-18(15-6-3-2-4-7-15)24-23-25(19)21(26)20(30-23)22-28-12-5-13-29-22/h2-4,6-11,14,19H,5,12-13H2,1H3/t19-/m0/s1
InChIKeyMGCCKZPPVLBFCT-IBGZPJMESA-N
XLogP4.12
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 2321594
(5S)-5-(4-methoxyphenyl)-7-naphthalen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 51426962
5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23745561
5-(4-chlorophenyl)-2-[(4-methylphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23944728
5-(4-chlorophenyl)-7-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23832585
5-(4-chlorophenyl)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23774708
5-(4-chlorophenyl)-7-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23745560
ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126390929
(4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one
CID 35581510
ethyl (2Z,5R)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126118482
5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 23916795
(1S,2S)-1-(4-methoxyphenyl)-2-methyl-1,2-dihydroazeto[2,1-b]quinazolin-8-one
CID 100923623

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 2468299) is (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc([C@@H]2C=C(c3ccccc3)N=c3sc(=C4SCCCS4)c(=O)n32)cc1.
What is the InChIKey of (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is MGCCKZPPVLBFCT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20N2O2S3/c1-27-17-10-8-16(9-11-17)19-14-18(15-6-3-2-4-7-15)24-23-25(19)21(26)20(30-23)22-28-12-5-13-29-22/h2-4,6-11,14,19H,5,12-13H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 452.63 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(1,3-dithian-2-ylidene)-5-(4-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 2468299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).