(6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C27H25ClN4O2S — CID 46499706

IUPAC(6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(C)n(CCCOc3cc(C)c(Cl)c(C)c3)c3ccccc23)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C27H25ClN4O2S/c1-16-13-19(14-17(2)24(16)28)34-11-6-9-31-18(3)21(20-7-4-5-8-23(20)31)15-22-25(29)32-10-12-35-27(32)30-26(22)33/h4-5,7-8,10,12-15,29H,6,9,11H2,1-3H3/b22-15-,29-25-
InChIKeyGBCBLFAHUOCQIA-RORORGNRSA-N
MW505.04 g/mol
LogP6.47
Rot. Bonds6

About (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46499706) has the molecular formula C27H25ClN4O2S and a molecular weight of 505.04 g/mol. Its IUPAC name is (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID46499706
Molecular FormulaC27H25ClN4O2S
Molecular Weight505.04 g/mol
Exact Mass504.14
IUPAC Name(6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2c(C)n(CCCOc3cc(C)c(Cl)c(C)c3)c3ccccc23)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C27H25ClN4O2S/c1-16-13-19(14-17(2)24(16)28)34-11-6-9-31-18(3)21(20-7-4-5-8-23(20)31)15-22-25(29)32-10-12-35-27(32)30-26(22)33/h4-5,7-8,10,12-15,29H,6,9,11H2,1-3H3/b22-15-,29-25-
InChIKeyGBCBLFAHUOCQIA-RORORGNRSA-N
XLogP6.47
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 46499706) is (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2c(C)n(CCCOc3cc(C)c(Cl)c(C)c3)c3ccccc23)/C(=O)N=C2SC=CN2/1.
What is the InChIKey of (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is GBCBLFAHUOCQIA-RORORGNRSA-N. The full InChI is InChI=1S/C27H25ClN4O2S/c1-16-13-19(14-17(2)24(16)28)34-11-6-9-31-18(3)21(20-7-4-5-8-23(20)31)15-22-25(29)32-10-12-35-27(32)30-26(22)33/h4-5,7-8,10,12-15,29H,6,9,11H2,1-3H3/b22-15-,29-25-.
What are the key properties of (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 505.04 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methylindol-3-yl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46499706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).