(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C22H23N3OS — CID 124546777

IUPAC(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1C1CCCCC1
InChIInChI=1S/C22H23N3OS/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-20-21(26)25-19-11-7-6-10-18(19)23-22(25)27-20/h6-7,10-13,17H,3-5,8-9H2,1-2H3/b20-13-
InChIKeyPKRQFTUFNNJHOM-MOSHPQCFSA-N
MW377.51 g/mol
LogP4.38
Rot. Bonds2

About (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 124546777) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID124546777
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1C1CCCCC1
InChIInChI=1S/C22H23N3OS/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-20-21(26)25-19-11-7-6-10-18(19)23-22(25)27-20/h6-7,10-13,17H,3-5,8-9H2,1-2H3/b20-13-
InChIKeyPKRQFTUFNNJHOM-MOSHPQCFSA-N
XLogP4.38
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072
(2Z)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1276570
2-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2880885
(2Z)-2-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124538123
(2Z)-2-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124537378
2-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4892780
4-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 1494150
(2Z)-2-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124546854
ethyl 3-[2,5-dimethyl-3-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoate
CID 1340964
2-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2940155
4-chloro-3-[2,5-dimethyl-3-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 124546768
(2Z)-2-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1309312

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 124546777) is (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1C1CCCCC1.
What is the InChIKey of (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is PKRQFTUFNNJHOM-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-20-21(26)25-19-11-7-6-10-18(19)23-22(25)27-20/h6-7,10-13,17H,3-5,8-9H2,1-2H3/b20-13-.
What are the key properties of (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 377.51 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 124546777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).