5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C27H23ClN6O3S — CID 139500197

IUPAC5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc4ncsc4c2)C3=O)c(OC)n1
InChIInChI=1S/C27H23ClN6O3S/c1-14(2)33-23-21(31-24(33)18-12-29-27(37-4)32-25(18)36-3)26(35)34(22(23)15-5-7-16(28)8-6-15)17-9-10-19-20(11-17)38-13-30-19/h5-14,22H,1-4H3
InChIKeyBNWSNWAGNJWLLP-UHFFFAOYSA-N
MW547.04 g/mol
LogP5.95
Rot. Bonds6

About 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 139500197) has the molecular formula C27H23ClN6O3S and a molecular weight of 547.04 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID139500197
Molecular FormulaC27H23ClN6O3S
Molecular Weight547.04 g/mol
Exact Mass546.12
IUPAC Name5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc4ncsc4c2)C3=O)c(OC)n1
InChIInChI=1S/C27H23ClN6O3S/c1-14(2)33-23-21(31-24(33)18-12-29-27(37-4)32-25(18)36-3)26(35)34(22(23)15-5-7-16(28)8-6-15)17-9-10-19-20(11-17)38-13-30-19/h5-14,22H,1-4H3
InChIKeyBNWSNWAGNJWLLP-UHFFFAOYSA-N
XLogP5.95
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.04
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge

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Related Compounds

4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767049
(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679278
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767050
4-(4-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766987
4-(4-chlorophenyl)-5-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500058
4-[5-(3-chloro-2-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 71678096
(4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-(1-hydroxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 134186810
(4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500184
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679931
(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500182
3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile
CID 86766986
5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766877

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 139500197) is 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc4ncsc4c2)C3=O)c(OC)n1.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is BNWSNWAGNJWLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O3S/c1-14(2)33-23-21(31-24(33)18-12-29-27(37-4)32-25(18)36-3)26(35)34(22(23)15-5-7-16(28)8-6-15)17-9-10-19-20(11-17)38-13-30-19/h5-14,22H,1-4H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 547.04 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 139500197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).