(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H17N3O3S2 — CID 1105759

IUPAC(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OC
InChIInChI=1S/C19H17N3O3S2/c1-24-13-9-8-11(10-14(13)25-2)16-20-17-15(18(23)21-16)27-19(26)22(17)12-6-4-3-5-7-12/h3-10,16,20H,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyMQHUXDNLCAKIBU-INIZCTEOSA-N
MW399.50 g/mol
LogP4.14
Rot. Bonds4

About (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 1105759) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID1105759
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OC
InChIInChI=1S/C19H17N3O3S2/c1-24-13-9-8-11(10-14(13)25-2)16-20-17-15(18(23)21-16)27-19(26)22(17)12-6-4-3-5-7-12/h3-10,16,20H,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyMQHUXDNLCAKIBU-INIZCTEOSA-N
XLogP4.14
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 1105759) is (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OC.
What is the InChIKey of (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MQHUXDNLCAKIBU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-24-13-9-8-11(10-14(13)25-2)16-20-17-15(18(23)21-16)27-19(26)22(17)12-6-4-3-5-7-12/h3-10,16,20H,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 399.50 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 1105759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).