(6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C18H14ClN5O3S2 — CID 12004618

IUPAC(6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccc(C)c(Cl)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C18H14ClN5O3S2/c1-10-5-6-12(9-14(10)19)23-7-3-4-11(23)8-13-15(20)24-17(21-16(13)25)28-22-18(24)29(2,26)27/h3-9,20H,1-2H3/b13-8-,20-15+
InChIKeyLDXIDWXNUJDJMV-YRAILMQZSA-N
MW447.93 g/mol
LogP3.06
Rot. Bonds2

About (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

(6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 12004618) has the molecular formula C18H14ClN5O3S2 and a molecular weight of 447.93 g/mol. Its IUPAC name is (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID12004618
Molecular FormulaC18H14ClN5O3S2
Molecular Weight447.93 g/mol
Exact Mass447.02
IUPAC Name(6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccc(C)c(Cl)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
InChIInChI=1S/C18H14ClN5O3S2/c1-10-5-6-12(9-14(10)19)23-7-3-4-11(23)8-13-15(20)24-17(21-16(13)25)28-22-18(24)29(2,26)27/h3-9,20H,1-2H3/b13-8-,20-15+
InChIKeyLDXIDWXNUJDJMV-YRAILMQZSA-N
XLogP3.06
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51520001
(6Z)-6-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251862
(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
[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-[(4-methoxyphenyl)methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251602
(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)-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)-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
(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-[[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-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251684
(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

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 12004618) is (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2ccc(C)c(Cl)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.
What is the InChIKey of (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is LDXIDWXNUJDJMV-YRAILMQZSA-N. The full InChI is InChI=1S/C18H14ClN5O3S2/c1-10-5-6-12(9-14(10)19)23-7-3-4-11(23)8-13-15(20)24-17(21-16(13)25)28-22-18(24)29(2,26)27/h3-9,20H,1-2H3/b13-8-,20-15+.
What are the key properties of (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 447.93 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 12004618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).