3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione

C22H23ClFN5O4S2 — CID 169187500

IUPAC3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione
SMILESCc1nc(C)c(Cn2c(=O)n(C3CN(C(=O)C(F)Cl)C3)c(=O)c3cc(SNC4(O)CC4)ccc32)s1
InChIInChI=1S/C22H23ClFN5O4S2/c1-11-17(34-12(2)25-11)10-28-16-4-3-14(35-26-22(33)5-6-22)7-15(16)19(30)29(21(28)32)13-8-27(9-13)20(31)18(23)24/h3-4,7,13,18,26,33H,5-6,8-10H2,1-2H3
InChIKeyDLGHYWLOCOFHGP-UHFFFAOYSA-N
MW540.04 g/mol
LogP2.28
Rot. Bonds7

About 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione

3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione (PubChem CID 169187500) has the molecular formula C22H23ClFN5O4S2 and a molecular weight of 540.04 g/mol. Its IUPAC name is 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione
PubChem CID169187500
Molecular FormulaC22H23ClFN5O4S2
Molecular Weight540.04 g/mol
Exact Mass539.09
IUPAC Name3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione
SMILESCc1nc(C)c(Cn2c(=O)n(C3CN(C(=O)C(F)Cl)C3)c(=O)c3cc(SNC4(O)CC4)ccc32)s1
InChIInChI=1S/C22H23ClFN5O4S2/c1-11-17(34-12(2)25-11)10-28-16-4-3-14(35-26-22(33)5-6-22)7-15(16)19(30)29(21(28)32)13-8-27(9-13)20(31)18(23)24/h3-4,7,13,18,26,33H,5-6,8-10H2,1-2H3
InChIKeyDLGHYWLOCOFHGP-UHFFFAOYSA-N
XLogP2.28
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione?
The IUPAC name of 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione (CID 169187500) is 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione?
The canonical SMILES for 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione is Cc1nc(C)c(Cn2c(=O)n(C3CN(C(=O)C(F)Cl)C3)c(=O)c3cc(SNC4(O)CC4)ccc32)s1.
What is the InChIKey of 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione?
The InChIKey is DLGHYWLOCOFHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O4S2/c1-11-17(34-12(2)25-11)10-28-16-4-3-14(35-26-22(33)5-6-22)7-15(16)19(30)29(21(28)32)13-8-27(9-13)20(31)18(23)24/h3-4,7,13,18,26,33H,5-6,8-10H2,1-2H3.
What are the key properties of 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione?
3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione has a molecular weight of 540.04 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-2-fluoroacetyl)azetidin-3-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[(1-hydroxycyclopropyl)amino]sulfanylquinazoline-2,4-dione is sourced from PubChem (CID 169187500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).