N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide

C25H15ClN6OS — CID 86574397

IUPACN-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide
SMILESO=C(/N=c1\sc(-c2ccnc3nc4ccccc4n23)nn1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H15ClN6OS/c26-17-10-12-18(13-11-17)32-25(29-22(33)16-6-2-1-3-7-16)34-23(30-32)21-14-15-27-24-28-19-8-4-5-9-20(19)31(21)24/h1-15H/b29-25-
InChIKeyIXWWJCWXSISMDR-GNVQSUKOSA-N
MW482.96 g/mol
LogP5.19
Rot. Bonds3

About N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide

N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide (PubChem CID 86574397) has the molecular formula C25H15ClN6OS and a molecular weight of 482.96 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide
PubChem CID86574397
Molecular FormulaC25H15ClN6OS
Molecular Weight482.96 g/mol
Exact Mass482.07
IUPAC NameN-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide
SMILESO=C(/N=c1\sc(-c2ccnc3nc4ccccc4n23)nn1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H15ClN6OS/c26-17-10-12-18(13-11-17)32-25(29-22(33)16-6-2-1-3-7-16)34-23(30-32)21-14-15-27-24-28-19-8-4-5-9-20(19)31(21)24/h1-15H/b29-25-
InChIKeyIXWWJCWXSISMDR-GNVQSUKOSA-N
XLogP5.19
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
CID 12706527
N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
CID 4549044
4-chloro-2-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
CID 10687921
N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
CID 44789503
N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide
CID 139231853
N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
CID 3416199
2-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498295
1-(4-chlorophenyl)-[1,3]thiazolo[3,2-a]benzimidazole chloride
CID 21178978
1-chloro-[1,2,4]thiadiazolo[4,5-a]benzimidazole
CID 23303029
N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide
CID 13482029
3-phenyl-1-(3-phenyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)-[1,2,4]triazolo[4,3-a]benzimidazole
CID 11236662
2-[2-(4-chlorobenzoyl)benzimidazol-1-yl]-1-phenylethanone
CID 51032263

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide (CID 86574397) is N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide is O=C(/N=c1\sc(-c2ccnc3nc4ccccc4n23)nn1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide?
The InChIKey is IXWWJCWXSISMDR-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H15ClN6OS/c26-17-10-12-18(13-11-17)32-25(29-22(33)16-6-2-1-3-7-16)34-23(30-32)21-14-15-27-24-28-19-8-4-5-9-20(19)31(21)24/h1-15H/b29-25-.
What are the key properties of N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide?
N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide has a molecular weight of 482.96 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide is sourced from PubChem (CID 86574397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).