6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C19H14N4O2S2 — CID 5467395

IUPAC6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(/C=N\n2cnc3c(sc(=S)n3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H14N4O2S2/c1-25-15-9-7-13(8-10-15)11-21-22-12-20-17-16(18(22)24)27-19(26)23(17)14-5-3-2-4-6-14/h2-12H,1H3/b21-11-
InChIKeyDPMGIKOJHXBZMW-NHDPSOOVSA-N
MW394.48 g/mol
LogP3.87
Rot. Bonds4

About 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5467395) has the molecular formula C19H14N4O2S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID5467395
Molecular FormulaC19H14N4O2S2
Molecular Weight394.48 g/mol
Exact Mass394.06
IUPAC Name6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(/C=N\n2cnc3c(sc(=S)n3-c3ccccc3)c2=O)cc1
InChIInChI=1S/C19H14N4O2S2/c1-25-15-9-7-13(8-10-15)11-21-22-12-20-17-16(18(22)24)27-19(26)23(17)14-5-3-2-4-6-14/h2-12H,1H3/b21-11-
InChIKeyDPMGIKOJHXBZMW-NHDPSOOVSA-N
XLogP3.87
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5467395) is 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(/C=N\n2cnc3c(sc(=S)n3-c3ccccc3)c2=O)cc1.
What is the InChIKey of 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DPMGIKOJHXBZMW-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H14N4O2S2/c1-25-15-9-7-13(8-10-15)11-21-22-12-20-17-16(18(22)24)27-19(26)23(17)14-5-3-2-4-6-14/h2-12H,1H3/b21-11-.
What are the key properties of 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 394.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-(4-methoxyphenyl)methylideneamino]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5467395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).