(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C23H21ClN4O5S2 — CID 46251840

IUPAC(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCCOc3ccc(C)cc3)c(Cl)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C23H21ClN4O5S2/c1-14-4-7-16(8-5-14)32-10-3-11-33-19-9-6-15(13-18(19)24)12-17-20(25)28-22(26-21(17)29)34-27-23(28)35(2,30)31/h4-9,12-13,25H,3,10-11H2,1-2H3/b17-12-,25-20+
InChIKeyDZOPAQFHCQTMFN-ZBVZTNJISA-N
MW533.03 g/mol
LogP4.12
Rot. Bonds7

About (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46251840) has the molecular formula C23H21ClN4O5S2 and a molecular weight of 533.03 g/mol. Its IUPAC name is (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID46251840
Molecular FormulaC23H21ClN4O5S2
Molecular Weight533.03 g/mol
Exact Mass532.06
IUPAC Name(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCCOc3ccc(C)cc3)c(Cl)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C23H21ClN4O5S2/c1-14-4-7-16(8-5-14)32-10-3-11-33-19-9-6-15(13-18(19)24)12-17-20(25)28-22(26-21(17)29)34-27-23(28)35(2,30)31/h4-9,12-13,25H,3,10-11H2,1-2H3/b17-12-,25-20+
InChIKeyDZOPAQFHCQTMFN-ZBVZTNJISA-N
XLogP4.12
TPSA121.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251834
(6Z)-6-[[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251813
(6Z)-6-[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251543
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251655
(6Z)-6-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251707
(6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251701
(6Z)-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251549
(6Z)-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251553
(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46499806
[2-chloro-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methylbenzoate
CID 46251798
(6Z)-5-imino-6-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251559
(6Z)-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251582

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46251840) is (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCCOc3ccc(C)cc3)c(Cl)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.
What is the InChIKey of (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is DZOPAQFHCQTMFN-ZBVZTNJISA-N. The full InChI is InChI=1S/C23H21ClN4O5S2/c1-14-4-7-16(8-5-14)32-10-3-11-33-19-9-6-15(13-18(19)24)12-17-20(25)28-22(26-21(17)29)34-27-23(28)35(2,30)31/h4-9,12-13,25H,3,10-11H2,1-2H3/b17-12-,25-20+.
What are the key properties of (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 533.03 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46251840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).