1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid

C25H29N5O5S2 — CID 169187521

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid
SMILESC=CC(=O)N1CC(n2c(=O)c3cc(SNC4(C)CC4)ccc3n(Cc3sc(C)nc3C)c2=O)C1.O=CO
InChIInChI=1S/C24H27N5O3S2.CH2O2/c1-5-21(30)27-11-16(12-27)29-22(31)18-10-17(34-26-24(4)8-9-24)6-7-19(18)28(23(29)32)13-20-14(2)25-15(3)33-20;2-1-3/h5-7,10,16,26H,1,8-9,11-13H2,2-4H3;1H,(H,2,3)
InChIKeyZHWOOSWXKAYHIW-UHFFFAOYSA-N
MW543.67 g/mol
LogP2.70
Rot. Bonds7

About 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid (PubChem CID 169187521) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid
PubChem CID169187521
Molecular FormulaC25H29N5O5S2
Molecular Weight543.67 g/mol
Exact Mass543.16
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid
SMILESC=CC(=O)N1CC(n2c(=O)c3cc(SNC4(C)CC4)ccc3n(Cc3sc(C)nc3C)c2=O)C1.O=CO
InChIInChI=1S/C24H27N5O3S2.CH2O2/c1-5-21(30)27-11-16(12-27)29-22(31)18-10-17(34-26-24(4)8-9-24)6-7-19(18)28(23(29)32)13-20-14(2)25-15(3)33-20;2-1-3/h5-7,10,16,26H,1,8-9,11-13H2,2-4H3;1H,(H,2,3)
InChIKeyZHWOOSWXKAYHIW-UHFFFAOYSA-N
XLogP2.70
TPSA126.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid (CID 169187521) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid is C=CC(=O)N1CC(n2c(=O)c3cc(SNC4(C)CC4)ccc3n(Cc3sc(C)nc3C)c2=O)C1.O=CO.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid?
The InChIKey is ZHWOOSWXKAYHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S2.CH2O2/c1-5-21(30)27-11-16(12-27)29-22(31)18-10-17(34-26-24(4)8-9-24)6-7-19(18)28(23(29)32)13-20-14(2)25-15(3)33-20;2-1-3/h5-7,10,16,26H,1,8-9,11-13H2,2-4H3;1H,(H,2,3).
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid has a molecular weight of 543.67 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-3-(1-prop-2-enoylazetidin-3-yl)quinazoline-2,4-dione;formic acid is sourced from PubChem (CID 169187521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).