(2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C29H23N5O3S2 — CID 1382147

IUPAC(2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC3)c2)sc2nc3ccccc3n12
InChIInChI=1S/C29H23N5O3S2/c35-28-26(38-29-30-24-13-4-5-14-25(24)34(28)29)18-21-19-33(22-10-2-1-3-11-22)31-27(21)20-9-8-12-23(17-20)39(36,37)32-15-6-7-16-32/h1-5,8-14,17-19H,6-7,15-16H2/b26-18-
InChIKeyVCBRBMHJKRMHEN-ITYLOYPMSA-N
MW553.67 g/mol
LogP4.09
Rot. Bonds5

About (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1382147) has the molecular formula C29H23N5O3S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1382147
Molecular FormulaC29H23N5O3S2
Molecular Weight553.67 g/mol
Exact Mass553.12
IUPAC Name(2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC3)c2)sc2nc3ccccc3n12
InChIInChI=1S/C29H23N5O3S2/c35-28-26(38-29-30-24-13-4-5-14-25(24)34(28)29)18-21-19-33(22-10-2-1-3-11-22)31-27(21)20-9-8-12-23(17-20)39(36,37)32-15-6-7-16-32/h1-5,8-14,17-19H,6-7,15-16H2/b26-18-
InChIKeyVCBRBMHJKRMHEN-ITYLOYPMSA-N
XLogP4.09
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one with MolForge

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Related Compounds

N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 3750893
3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
CID 4700921
2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5235248
2-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3781530
2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2907738
(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2008393
4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 4700720
4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6193130
5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4701132
4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6193538
1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 6193148
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1382147) is (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC3)c2)sc2nc3ccccc3n12.
What is the InChIKey of (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is VCBRBMHJKRMHEN-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H23N5O3S2/c35-28-26(38-29-30-24-13-4-5-14-25(24)34(28)29)18-21-19-33(22-10-2-1-3-11-22)31-27(21)20-9-8-12-23(17-20)39(36,37)32-15-6-7-16-32/h1-5,8-14,17-19H,6-7,15-16H2/b26-18-.
What are the key properties of (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 553.67 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1382147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).