[4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone

C25H20ClN5O2S — CID 44541734

IUPAC[4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone
SMILESCOc1ccc(Nc2nc(Nc3ccc(Cl)cc3)c(C(=O)c3nc4ccccc4n3C)s2)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-31-20-6-4-3-5-19(20)29-24(31)21(32)22-23(27-16-9-7-15(26)8-10-16)30-25(34-22)28-17-11-13-18(33-2)14-12-17/h3-14,27H,1-2H3,(H,28,30)
InChIKeyAEAOLCZMGDLEPV-UHFFFAOYSA-N
MW489.99 g/mol
LogP6.41
Rot. Bonds7

About [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone

[4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone (PubChem CID 44541734) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone
PubChem CID44541734
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name[4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone
SMILESCOc1ccc(Nc2nc(Nc3ccc(Cl)cc3)c(C(=O)c3nc4ccccc4n3C)s2)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-31-20-6-4-3-5-19(20)29-24(31)21(32)22-23(27-16-9-7-15(26)8-10-16)30-25(34-22)28-17-11-13-18(33-2)14-12-17/h3-14,27H,1-2H3,(H,28,30)
InChIKeyAEAOLCZMGDLEPV-UHFFFAOYSA-N
XLogP6.41
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone?
The IUPAC name of [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone (CID 44541734) is [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone.
What is the SMILES notation for [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone?
The canonical SMILES for [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone is COc1ccc(Nc2nc(Nc3ccc(Cl)cc3)c(C(=O)c3nc4ccccc4n3C)s2)cc1.
What is the InChIKey of [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone?
The InChIKey is AEAOLCZMGDLEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-31-20-6-4-3-5-19(20)29-24(31)21(32)22-23(27-16-9-7-15(26)8-10-16)30-25(34-22)28-17-11-13-18(33-2)14-12-17/h3-14,27H,1-2H3,(H,28,30).
What are the key properties of [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone?
[4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone has a molecular weight of 489.99 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloroanilino)-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(1-methylbenzimidazol-2-yl)methanone is sourced from PubChem (CID 44541734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).